19144626
  -OEChem-05142406102D

 51 54  0     0  0  0  0  0  0999 V2000
    5.4641    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    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
    4.5981   -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
    3.7320    2.0000    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
    2.8660    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
    7.1962    1.0000    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
    2.8660    2.5000    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    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -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
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    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
    9.7942   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6200    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
    3.1951   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.3100    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
    6.0010   -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
    4.5981   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.6200    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
    6.6592    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  1 31  1  0  0  0  0
  2 10  2  0  0  0  0
  2 24  1  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  3 42  1  0  0  0  0
  4 15  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  2  0  0  0  0
  6 23  1  0  0  0  0
  6 29  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 32  1  0  0  0  0
 12 18  1  0  0  0  0
 12 33  1  0  0  0  0
 13 19  2  0  0  0  0
 13 34  1  0  0  0  0
 14 20  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 17 21  2  0  0  0  0
 17 36  1  0  0  0  0
 18 22  2  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  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 29  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19144626

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
458

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB9AAAHAAQAAAADCjBGgQ/8JbIEACgAjZnZACCgCkxEqAJ2KA4dJiIaOLA2dGUJAhogALIyCcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N4-benzhydryl-N6-(3-methyl-2-pyridyl)pyrimidine-4,5,6-triamine

> <PUBCHEM_IUPAC_CAS_NAME>
N4-(diphenylmethyl)-N6-(3-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-<I>N</I>-benzhydryl-6-<I>N</I>-(3-methylpyridin-2-yl)pyrimidine-4,5,6-triamine

> <PUBCHEM_IUPAC_NAME>
4-N-benzhydryl-6-N-(3-methylpyridin-2-yl)pyrimidine-4,5,6-triamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N4-(diphenylmethyl)-N6-(3-methylpyridin-2-yl)pyrimidine-4,5,6-triamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-amino-6-(benzhydrylamino)pyrimidin-4-yl]-(3-methyl-2-pyridyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22N6/c1-16-9-8-14-25-21(16)29-23-19(24)22(26-15-27-23)28-20(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15,20H,24H2,1H3,(H2,25,26,27,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
INTLQGHEDJAELY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
382.19059473

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22N6

> <PUBCHEM_MOLECULAR_WEIGHT>
382.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N=CC=C1)NC2=C(C(=NC=N2)NC(C3=CC=CC=C3)C4=CC=CC=C4)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N=CC=C1)NC2=C(C(=NC=N2)NC(C3=CC=CC=C3)C4=CC=CC=C4)N

> <PUBCHEM_CACTVS_TPSA>
88.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.19059473

> <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  15  8
11  17  8
12  18  8
13  19  8
14  20  8
15  16  8
17  21  8
18  22  8
19  21  8
2  10  8
2  24  8
20  22  8
23  25  8
25  26  8
26  28  8
28  29  8
5  16  8
5  24  8
6  23  8
6  29  8
8  11  8
8  13  8
9  12  8
9  14  8

$$$$