60167871
  -OEChem-05072406292D

 59 62  0     1  0  0  0  0  0999 V2000
    8.0622    0.5000    0.0000 N   0  0  3  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
   10.6603   -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
   11.5263    0.5000    0.0000 C   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
    8.9282    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
   10.6603   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5000    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
   12.3923   -1.0000    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
   12.3923    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -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
   13.2583    0.5000    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
    9.7942    2.5000    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
    8.0622    2.5000    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
    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
   11.1972   -1.3100    0.0000 H   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
   10.0403   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2803   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -1.0369    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
   12.3923    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -0.5000    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
    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
    9.7942    3.1200    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
    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
    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  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  3 22  1  0  0  0  0
  4 29  1  0  0  0  0
  4 31  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  2  0  0  0  0
  8 13  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 15  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
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 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 15 22  2  0  0  0  0
 15 24  1  0  0  0  0
 16 19  1  0  0  0  0
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 17 45  1  0  0  0  0
 18 19  2  0  0  0  0
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 20 25  1  0  0  0  0
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 24 51  1  0  0  0  0
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 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
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 29 57  1  0  0  0  0
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 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167871

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
529

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB9AAAHAAAAAAADQDBGwQ/sJcIEACgAjJnZACCgCkxAqAJ2CA4ZJiIKOLA2dGEJAhogALIyCcQgMAOwAAAAAAQAACAAAAAACAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N,5-dimethyl-2-(2-propan-2-ylphenyl)-N-[[4-(3-pyridinyl)phenyl]methyl]-4-pyrimidinamine

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

> <PUBCHEM_IUPAC_NAME>
N,5-dimethyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,5-dimethyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H28N4/c1-19(2)24-9-5-6-10-25(24)26-29-16-20(3)27(30-26)31(4)18-21-11-13-22(14-12-21)23-8-7-15-28-17-23/h5-17,19H,18H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
SVTZPPDQAVJXJV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
408.23139691

> <PUBCHEM_MOLECULAR_FORMULA>
C27H28N4

> <PUBCHEM_MOLECULAR_WEIGHT>
408.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN=C(N=C1N(C)CC2=CC=C(C=C2)C3=CN=CC=C3)C4=CC=CC=C4C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN=C(N=C1N(C)CC2=CC=C(C=C2)C3=CN=CC=C3)C4=CC=CC=C4C(C)C

> <PUBCHEM_CACTVS_TPSA>
41.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.23139691

> <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>
13  20  8
13  21  8
14  18  8
15  22  8
16  19  8
18  19  8
2  10  8
2  9  8
20  25  8
21  26  8
23  25  8
23  26  8
27  28  8
27  29  8
28  30  8
3  10  8
3  22  8
30  31  8
4  29  8
4  31  8
6  14  8
6  7  8
7  16  8
9  15  8

$$$$