60167902
  -OEChem-05142409162D

 50 53  0     0  0  0  0  0  0999 V2000
   11.1603   -1.8660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1603   -0.1340    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3100    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  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 34  1  0  0  0  0
  5 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6 14  2  0  0  0  0
  6 21  1  0  0  0  0
  7 29  1  0  0  0  0
  7 31  2  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  2  0  0  0  0
 12 21  2  0  0  0  0
 12 23  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  2  0  0  0  0
 16 36  1  0  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  2  0  0  0  0
 21 39  1  0  0  0  0
 22 26  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 27  1  0  0  0  0
 24 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 30  2  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 31  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167902

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
549

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gYAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB9AAAHQAQAAAADADBGxQ/sJbIEACgAjJnZACCgCkxAqAJ2KA4ZJiIKOLA2dGEJAhogALIyCcQgMAOwAAAAAAQAACAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methyl-N-[[4-(3-pyridyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-N-[[4-(3-pyridinyl)phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]-4-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-methyl-<I>N</I>-[(4-pyridin-3-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
5-methyl-N-[(4-pyridin-3-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-N-[(4-pyridin-3-ylphenyl)methyl]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-[4-(3-pyridyl)benzyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H19F3N4/c1-16-13-29-23(20-6-2-3-7-21(20)24(25,26)27)31-22(16)30-14-17-8-10-18(11-9-17)19-5-4-12-28-15-19/h2-13,15H,14H2,1H3,(H,29,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
XJTZREXZKLEOEP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
420.15618111

> <PUBCHEM_MOLECULAR_FORMULA>
C24H19F3N4

> <PUBCHEM_MOLECULAR_WEIGHT>
420.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN=C(N=C1NCC2=CC=C(C=C2)C3=CN=CC=C3)C4=CC=CC=C4C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN=C(N=C1NCC2=CC=C(C=C2)C3=CN=CC=C3)C4=CC=CC=C4C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.15618111

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  12  8
11  17  8
11  22  8
12  21  8
13  18  8
13  19  8
15  18  8
16  19  8
17  24  8
20  28  8
20  29  8
22  26  8
24  27  8
26  27  8
28  30  8
30  31  8
5  10  8
5  14  8
6  14  8
6  21  8
7  29  8
7  31  8
9  15  8
9  16  8

$$$$