53315987
  -OEChem-05052401292D

 65 68  0     1  0  0  0  0  0999 V2000
    6.3301    5.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    4.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    4.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -5.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -3.7010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -3.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -1.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -2.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -2.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 33  1  0  0  0  0
  3 33  1  0  0  0  0
  4 36  1  0  0  0  0
  5 36  1  0  0  0  0
  6 36  1  0  0  0  0
  7 20  1  0  0  0  0
  7 37  1  0  0  0  0
  8 20  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 11 47  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 48  1  0  0  0  0
 22 27  2  0  0  0  0
 22 49  1  0  0  0  0
 23 29  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 30  1  0  0  0  0
 24 52  1  0  0  0  0
 25 31  2  0  0  0  0
 25 53  1  0  0  0  0
 26 28  2  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  2  0  0  0  0
 29 35  1  0  0  0  0
 30 32  2  0  0  0  0
 30 56  1  0  0  0  0
 31 32  1  0  0  0  0
 31 57  1  0  0  0  0
 32 36  1  0  0  0  0
 34 38  1  0  0  0  0
 34 58  1  0  0  0  0
 35 39  2  0  0  0  0
 35 59  1  0  0  0  0
 37 60  1  0  0  0  0
 37 61  1  0  0  0  0
 37 62  1  0  0  0  0
 38 40  2  0  0  0  0
 38 63  1  0  0  0  0
 39 40  1  0  0  0  0
 39 64  1  0  0  0  0
 40 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53315987

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
925

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7McAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAAABUAAAHwAQAAAADCjBmBYzCIPABACoAiTSbACCAAEgAAAJiIEIBMiIJDqAuRGEMAhugAKIqUeYyOCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-(benzylamino)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
6-methyl-2-[(phenylmethyl)amino]-4-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-(benzylamino)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4<I>H</I>-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 2-(benzylamino)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 6-methyl-2-[(phenylmethyl)amino]-4-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(benzylamino)-6-methyl-1-[4-(trifluoromethyl)benzyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H25F6N3O2/c1-18-24(26(39)40-2)25(21-10-14-23(15-11-21)29(33,34)35)37-27(36-16-19-6-4-3-5-7-19)38(18)17-20-8-12-22(13-9-20)28(30,31)32/h3-15,25H,16-17H2,1-2H3,(H,36,37)

> <PUBCHEM_IUPAC_INCHIKEY>
RJTXIQOASRZZDI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
561.18509602

> <PUBCHEM_MOLECULAR_FORMULA>
C29H25F6N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
561.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(N=C(N1CC2=CC=C(C=C2)C(F)(F)F)NCC3=CC=CC=C3)C4=CC=C(C=C4)C(F)(F)F)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(N=C(N1CC2=CC=C(C=C2)C(F)(F)F)NCC3=CC=CC=C3)C4=CC=C(C=C4)C(F)(F)F)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
53.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
561.18509602

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  17  3
17  21  8
17  22  8
19  24  8
19  25  8
21  26  8
22  27  8
24  30  8
25  31  8
26  28  8
27  28  8
29  34  8
29  35  8
30  32  8
31  32  8
34  38  8
35  39  8
38  40  8
39  40  8

$$$$