58617448
  -OEChem-04232422132D

 55 58  0     0  0  0  0  0  0999 V2000
    7.1962   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    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
    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
    3.7320   -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
    6.3301   -2.0000    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
    8.0622   -2.0000    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
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    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
    7.1962   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -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
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    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
    9.7942   -2.0000    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
    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
    4.0611   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8100    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
    6.5762   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8100    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
   10.3312   -2.3100    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
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  2 35  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4 13  2  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 22  2  0  0  0  0
 12 24  1  0  0  0  0
 13 23  1  0  0  0  0
 15 21  2  0  0  0  0
 15 36  1  0  0  0  0
 16 21  1  0  0  0  0
 16 37  1  0  0  0  0
 17 25  1  0  0  0  0
 17 38  1  0  0  0  0
 18 27  1  0  0  0  0
 18 39  1  0  0  0  0
 19 28  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 26  1  0  0  0  0
 22 45  1  0  0  0  0
 23 29  2  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 30  2  0  0  0  0
 27 52  1  0  0  0  0
 28 30  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58617448

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
494

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB9AAAHAAQAAAADAjBHgQ/sJfIEACgAzZnZACCgCkxAqAJ2KA4ZJiIKOLA2dGEJAhokALIyCcQgMAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N4-methyl-N4-[6-(o-tolyl)-2-pyridyl]-N2-(2-phenylethyl)pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N4-methyl-N4-[6-(2-methylphenyl)-2-pyridinyl]-N2-(2-phenylethyl)pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-<I>N</I>-methyl-4-<I>N</I>-[6-(2-methylphenyl)pyridin-2-yl]-2-<I>N</I>-(2-phenylethyl)pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
4-N-methyl-4-N-[6-(2-methylphenyl)pyridin-2-yl]-2-N-(2-phenylethyl)pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N4-methyl-N4-[6-(2-methylphenyl)pyridin-2-yl]-N2-(2-phenylethyl)pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
methyl-[6-(o-tolyl)-2-pyridyl]-[2-(phenethylamino)pyrimidin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H25N5/c1-19-9-6-7-12-21(19)22-13-8-14-23(28-22)30(2)24-16-18-27-25(29-24)26-17-15-20-10-4-3-5-11-20/h3-14,16,18H,15,17H2,1-2H3,(H,26,27,29)

> <PUBCHEM_IUPAC_INCHIKEY>
YRACCTJGSQBICV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
395.21099582

> <PUBCHEM_MOLECULAR_FORMULA>
C25H25N5

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C2=NC(=CC=C2)N(C)C3=NC(=NC=C3)NCCC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C2=NC(=CC=C2)N(C)C3=NC(=NC=C3)NCCC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
53.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.21099582

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  15  8
11  16  8
12  22  8
13  23  8
15  21  8
16  21  8
17  25  8
18  27  8
19  28  8
22  26  8
23  29  8
25  26  8
27  30  8
28  30  8
3  10  8
3  11  8
4  13  8
4  14  8
5  14  8
5  29  8
8  18  8
8  19  8
9  12  8
9  17  8

$$$$