5070504
  -OEChem-05062408422D

 53 56  0     0  0  0  0  0  0999 V2000
    8.9282    0.5000    0.0000 N   0  0  0  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    2.0000    0.0000 C   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
   10.6603    2.5000    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
    7.1962   -2.5000    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
    5.4641   -2.5000    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
    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
   10.6603    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.0000    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
    7.1962   -3.5000    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
    5.4641   -3.5000    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
   11.5263    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    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
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    1.8923    0.0000 H   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
    8.3913    0.8100    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
    6.3301   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.3800    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
    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
    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
   11.5263    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    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
    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  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1 34  1  0  0  0  0
  2  8  2  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  2  0  0  0  0
  4 19  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  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 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  2  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 25  1  0  0  0  0
 15 37  1  0  0  0  0
 16 26  2  0  0  0  0
 16 38  1  0  0  0  0
 17 23  1  0  0  0  0
 17 39  1  0  0  0  0
 18 24  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 28  1  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 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 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>
5070504

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
469

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB9AAAHAAQAAAADAjBHwQ/sJbIEACgAzZnZACCgCkxAqAJ2KA4ZJiIKOLA2dGEJAhokALIyCcQgMAOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-N-(2-phenylethyl)-6-[5-(p-tolyl)-3-pyridyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-6-[5-(4-methylphenyl)-3-pyridinyl]-N-(2-phenylethyl)-4-pyrimidinamine

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

> <PUBCHEM_IUPAC_NAME>
2-methyl-6-[5-(4-methylphenyl)pyridin-3-yl]-N-(2-phenylethyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-6-[5-(4-methylphenyl)pyridin-3-yl]-N-(2-phenylethyl)pyrimidin-4-amine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H24N4/c1-18-8-10-21(11-9-18)22-14-23(17-26-16-22)24-15-25(29-19(2)28-24)27-13-12-20-6-4-3-5-7-20/h3-11,14-17H,12-13H2,1-2H3,(H,27,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
JJFACNPGXICKHQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <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)NCCC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=CC(=CN=C2)C3=CC(=NC(=N3)C)NCCC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
50.7

> <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>
10  13  8
11  14  8
11  21  8
12  17  8
12  18  8
15  25  8
16  26  8
17  23  8
18  24  8
2  20  8
2  8  8
22  23  8
22  24  8
25  27  8
26  27  8
3  10  8
3  20  8
4  19  8
4  21  8
7  15  8
7  16  8
8  13  8
9  14  8
9  19  8

$$$$