60167890
  -OEChem-05082400552D

 46 48  0     0  0  0  0  0  0999 V2000
    7.1962    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    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
    7.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    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
   10.6603   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2500    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
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    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
    2.8660    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
    2.0000    0.2500    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
    8.0622   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 38  1  0  0  0  0
  3 11  2  0  0  0  0
  3 18  1  0  0  0  0
  4 22  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167890

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
373

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAAB8AAAHAAQAAAADQDBGwQ/sJbIEACgAjJnZACCgCkxAqAJ2KA4ZJiIKOLA2dGEJAhogALIyCcQgMAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-isopropylphenyl)-5-methyl-N-(3-pyridylmethyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-2-(2-propan-2-ylphenyl)-N-(3-pyridinylmethyl)-4-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-methyl-2-(2-propan-2-ylphenyl)-<I>N</I>-(pyridin-3-ylmethyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
5-methyl-2-(2-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-2-(2-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5-methyl-2-o-cumenyl-pyrimidin-4-yl)-(3-pyridylmethyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N4/c1-14(2)17-8-4-5-9-18(17)20-22-11-15(3)19(24-20)23-13-16-7-6-10-21-12-16/h4-12,14H,13H2,1-3H3,(H,22,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
KWIYHCJEZIDWSY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
318.18444672

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N4

> <PUBCHEM_MOLECULAR_WEIGHT>
318.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN=C(N=C1NCC2=CN=CC=C2)C3=CC=CC=C3C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN=C(N=C1NCC2=CN=CC=C2)C3=CC=CC=C3C(C)C

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.18444672

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
1  11  8
1  13  8
10  14  8
12  15  8
13  16  8
14  15  8
16  18  8
19  21  8
19  22  8
21  23  8
23  24  8
3  11  8
3  18  8
4  22  8
4  24  8
6  10  8
6  7  8
7  12  8

$$$$