60071153
  -OEChem-05112406352D

 37 39  0     0  0  0  0  0  0999 V2000
    2.8660    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    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
    6.3301    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
    3.7320    1.0000    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
    7.1962    1.0000    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
    4.5981    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
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    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
    8.0622   -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
    2.0000   -1.0000    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   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    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
    4.2690   -2.3100    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 14  1  0  0  0  0
  1 23  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  7  2  0  0  0  0
  3 12  1  0  0  0  0
  4 20  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 11 17  1  0  0  0  0
 11 25  1  0  0  0  0
 12 24  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60071153

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
316

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAAB8AAAHAAQAAAADAjBGwQ/8JbIEACgAjZnZACCgCkxAqAJ2CA4ZJiIKOLA2dGEJAhokALIyCcQgIAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methyl-2-(o-tolyl)-N-(4-pyridyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-2-(2-methylphenyl)-N-pyridin-4-yl-4-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-methyl-2-(2-methylphenyl)-<I>N</I>-pyridin-4-ylpyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
5-methyl-2-(2-methylphenyl)-N-pyridin-4-ylpyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-2-(2-methylphenyl)-N-pyridin-4-yl-pyrimidin-4-amine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N4/c1-12-5-3-4-6-15(12)17-19-11-13(2)16(21-17)20-14-7-9-18-10-8-14/h3-11H,1-2H3,(H,18,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
PHXPGVITQKBTMB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
276.137496527

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N4

> <PUBCHEM_MOLECULAR_WEIGHT>
276.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C2=NC=C(C(=N2)NC3=CC=NC=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C2=NC=C(C(=N2)NC3=CC=NC=C3)C

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.137496527

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  16  8
11  17  8
14  18  8
14  19  8
16  17  8
18  20  8
19  21  8
2  7  8
2  8  8
3  12  8
3  7  8
4  20  8
4  21  8
5  10  8
5  6  8
6  11  8
8  9  8
9  12  8

$$$$