53316200
  -OEChem-05082410042D

 56 58  0     1  0  0  0  0  0999 V2000
    4.9641   -4.9330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -3.2010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.9330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.5670    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   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5670    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
    4.5981   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5670    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
    5.4641   -4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4330    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
    2.8660   -3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.9330    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
    2.0000    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.9593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -0.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -1.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 30  1  0  0  0  0
  5 18  1  0  0  0  0
  5 32  1  0  0  0  0
  6 18  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  2  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 27  1  0  0  0  0
 20 41  1  0  0  0  0
 21 28  2  0  0  0  0
 21 42  1  0  0  0  0
 22 26  1  0  0  0  0
 22 43  1  0  0  0  0
 23 31  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 29  1  0  0  0  0
 24 46  1  0  0  0  0
 26 29  2  0  0  0  0
 26 47  1  0  0  0  0
 27 30  2  0  0  0  0
 27 48  1  0  0  0  0
 28 30  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 31 33  2  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53316200

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
772

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7McAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAHwAQAAAADCjBmB4zCIPABACoAiTSbACCAAEgAAAJiIEIBMiIJDqAuRGEMAhukAKIqUeYyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4-(4-fluorophenyl)-6-methyl-2-(prop-2-enylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H23F4N3O2/c1-4-13-29-23-30-21(16-9-11-18(25)12-10-16)20(22(32)33-3)15(2)31(23)14-17-7-5-6-8-19(17)24(26,27)28/h4-12,21H,1,13-14H2,2-3H3,(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
AEUPXVYDZOTPSY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
461.17263963

> <PUBCHEM_MOLECULAR_FORMULA>
C24H23F4N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
461.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(N=C(N1CC2=CC=CC=C2C(F)(F)F)NCC=C)C3=CC=C(C=C3)F)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(N=C(N1CC2=CC=CC=C2C(F)(F)F)NCC=C)C3=CC=C(C=C3)F)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
53.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
461.17263963

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
10  15  3
15  20  8
15  21  8
16  19  8
16  22  8
19  24  8
20  27  8
21  28  8
22  26  8
24  29  8
26  29  8
27  30  8
28  30  8

$$$$