56588821
  -OEChem-05112402202D

 55 57  0     1  0  0  0  0  0999 V2000
    5.4641    4.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    3.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0263   -3.1160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0263   -1.3840    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 33  1  0  0  0  0
  5 33  1  0  0  0  0
  6 33  1  0  0  0  0
  7 22  1  0  0  0  0
  7 34  1  0  0  0  0
  8 22  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  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 19  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  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
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 23  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 24  1  0  0  0  0
 20 45  1  0  0  0  0
 21 25  2  0  0  0  0
 21 46  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 31  2  0  0  0  0
 28 50  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 34 53  1  0  0  0  0
 34 54  1  0  0  0  0
 34 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56588821

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
800

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7McAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAHwAQAAAADCjBmBYzCIPABACoAiTSbACCAAEgAAAJiIEIBMiIJDqAuRGEMAhugAIIqUeYyOCOQAACAAAAAACAAAQAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21F6N3O2/c1-13-18(20(33)34-3)19(15-7-9-16(10-8-15)22(24,25)26)31-21(32(13)2)30-12-14-5-4-6-17(11-14)23(27,28)29/h4-11,19H,12H2,1-3H3,(H,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
GUIROTMXJABFCK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
485.15379589

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21F6N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
485.4

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

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

> <PUBCHEM_CACTVS_TPSA>
53.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
485.15379589

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  16  3
16  20  8
16  21  8
20  24  8
21  25  8
23  27  8
23  28  8
24  26  8
25  26  8
27  29  8
28  31  8
29  32  8
31  32  8

$$$$