53316309
  -OEChem-05082405162D

 58 60  0     1  0  0  0  0  0999 V2000
    6.3301    5.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    4.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    4.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -3.8660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -2.1340    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -0.5369    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 34  1  0  0  0  0
  5 34  1  0  0  0  0
  6 34  1  0  0  0  0
  7 20  1  0  0  0  0
  7 35  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 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 26  1  0  0  0  0
 21 43  1  0  0  0  0
 22 27  2  0  0  0  0
 22 44  1  0  0  0  0
 23 32  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 29  1  0  0  0  0
 24 47  1  0  0  0  0
 25 30  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 28 33  1  0  0  0  0
 29 31  2  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 35 56  1  0  0  0  0
 35 57  1  0  0  0  0
 35 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53316309

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
815

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7McAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAHwAQAAAADCjBmBYzCIPABACoAiTSbACCAAEgAAAJiIEIBMiIJDqAuRGEMAhukAKIqUeYyOCOQAACAAAAAACAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-(ethylamino)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(ethylamino)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-(ethylamino)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4<I>H</I>-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 2-(ethylamino)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-(ethylamino)-6-methyl-4-[4-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(ethylamino)-6-methyl-1-[3-(trifluoromethyl)benzyl]-4-[4-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H23F6N3O2/c1-4-31-22-32-20(16-8-10-17(11-9-16)23(25,26)27)19(21(34)35-3)14(2)33(22)13-15-6-5-7-18(12-15)24(28,29)30/h5-12,20H,4,13H2,1-3H3,(H,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
LTCAYQQSLNRQEM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
499.16944596

> <PUBCHEM_MOLECULAR_FORMULA>
C24H23F6N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
499.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC1=NC(C(=C(N1CC2=CC(=CC=C2)C(F)(F)F)C)C(=O)OC)C3=CC=C(C=C3)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC1=NC(C(=C(N1CC2=CC(=CC=C2)C(F)(F)F)C)C(=O)OC)C3=CC=C(C=C3)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
53.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
499.16944596

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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
18  24  8
18  25  8
21  26  8
22  27  8
24  29  8
25  30  8
26  28  8
27  28  8
29  31  8
30  31  8

$$$$