53316273
  -OEChem-04252415082D

 52 54  0     1  0  0  0  0  0999 V2000
    5.4641    4.1830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -3.8170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0263   -2.4510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0263   -4.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -2.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -2.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -2.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -3.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 18  1  0  0  0  0
  5 31  1  0  0  0  0
  6 18  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 22  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  2  0  0  0  0
 20 43  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 22 44  1  0  0  0  0
 23 26  1  0  0  0  0
 23 45  1  0  0  0  0
 24 28  1  0  0  0  0
 24 46  1  0  0  0  0
 25 29  2  0  0  0  0
 25 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53316273

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
709

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAEAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAHwIQAAAADCrBmDYzCIPABACoAiTSbACCAAEgBQAJiIEIBsiIJDqBuxGEMAhugAIIqUeYyKCORAAAAAAAAACIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-(4-chlorophenyl)-1,6-dimethyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-4H-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(4-chlorophenyl)-1,6-dimethyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-4H-pyrimidine-5-carboxylic acid methyl ester

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

> <PUBCHEM_IUPAC_NAME>
methyl 4-(4-chlorophenyl)-1,6-dimethyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-4H-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4-(4-chlorophenyl)-1,6-dimethyl-2-[[4-(trifluoromethyl)phenyl]methylamino]-4H-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(4-chlorophenyl)-1,6-dimethyl-2-[[4-(trifluoromethyl)benzyl]amino]-4H-pyrimidine-5-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21ClF3N3O2/c1-13-18(20(30)31-3)19(15-6-10-17(23)11-7-15)28-21(29(13)2)27-12-14-4-8-16(9-5-14)22(24,25)26/h4-11,19H,12H2,1-3H3,(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
VLEPPXNUYISRBC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
451.1274391

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21ClF3N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
451.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(N=C(N1C)NCC2=CC=C(C=C2)C(F)(F)F)C3=CC=C(C=C3)Cl)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(N=C(N1C)NCC2=CC=C(C=C2)C(F)(F)F)C3=CC=C(C=C3)Cl)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
53.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
451.1274391

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  14  3
14  19  8
14  20  8
19  22  8
20  23  8
21  24  8
21  25  8
22  26  8
23  26  8
24  28  8
25  29  8
27  28  8
27  29  8

$$$$