4062576
  -OEChem-05122406072D

 53 56  0     1  0  0  0  0  0999 V2000
    8.9282    0.5000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.7942   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  2  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 10  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 18  2  0  0  0  0
 10 32  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 27  1  0  0  0  0
 16 25  1  0  0  0  0
 16 37  1  0  0  0  0
 17 26  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 29  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 28  2  0  0  0  0
 25 45  1  0  0  0  0
 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4062576

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
483

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB9AAAHAAAAAAADAjBHwQ/sJcIEACgAzZnZACCgCkxAqAJ2CA4ZJiIKOLA2dGEJAhogALIyCcQgMAOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-N,2-dimethyl-6-[5-(p-tolyl)-3-pyridyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N,2-dimethyl-6-[5-(4-methylphenyl)-3-pyridinyl]-N-(phenylmethyl)-4-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-benzyl-<I>N</I>,2-dimethyl-6-[5-(4-methylphenyl)pyridin-3-yl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-benzyl-N,2-dimethyl-6-[5-(4-methylphenyl)pyridin-3-yl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,2-dimethyl-6-[5-(4-methylphenyl)pyridin-3-yl]-N-(phenylmethyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzyl-methyl-[2-methyl-6-[5-(p-tolyl)-3-pyridyl]pyrimidin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H24N4/c1-18-9-11-21(12-10-18)22-13-23(16-26-15-22)24-14-25(28-19(2)27-24)29(3)17-20-7-5-4-6-8-20/h4-16H,17H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
HWXJDHZXZAXNPQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
380.20009678

> <PUBCHEM_MOLECULAR_FORMULA>
C25H24N4

> <PUBCHEM_MOLECULAR_WEIGHT>
380.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=CC(=CN=C2)C3=CC(=NC(=N3)C)N(C)CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=CC(=CN=C2)C3=CC(=NC(=N3)C)N(C)CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
41.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.20009678

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
11  13  8
11  19  8
14  20  8
14  21  8
16  25  8
17  26  8
2  15  8
2  6  8
20  23  8
21  24  8
22  23  8
22  24  8
25  28  8
26  28  8
3  15  8
3  8  8
4  18  8
4  19  8
6  10  8
7  16  8
7  17  8
8  10  8
9  13  8
9  18  8

$$$$