19150307
  -OEChem-04192413112D

 54 57  0     0  0  0  0  0  0999 V2000
    7.1962    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 35  1  0  0  0  0
  3  8  2  0  0  0  0
  3 23  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  2  0  0  0  0
  5 10  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 11  1  0  0  0  0
  6 28  2  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 11 19  2  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 24  1  0  0  0  0
 15 36  1  0  0  0  0
 16 25  2  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  2  0  0  0  0
 18 39  1  0  0  0  0
 19 27  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 29  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 30  2  0  0  0  0
 27 49  1  0  0  0  0
 28 30  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
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19150307

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
488

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB9AAAHAAQAAAADAjBGgQ/8JfIEACgAjZnZACCgCkxEqAJ2KA4dJiIaOLA2dGUJAhogALIyCcQgAAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N4-benzyl-N6-(p-tolylmethyl)-N4-(2-pyridyl)pyrimidine-4,5,6-triamine

> <PUBCHEM_IUPAC_CAS_NAME>
N6-[(4-methylphenyl)methyl]-N4-(phenylmethyl)-N4-(2-pyridinyl)pyrimidine-4,5,6-triamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-<I>N</I>-benzyl-6-<I>N</I>-[(4-methylphenyl)methyl]-4-<I>N</I>-pyridin-2-ylpyrimidine-4,5,6-triamine

> <PUBCHEM_IUPAC_NAME>
4-N-benzyl-6-N-[(4-methylphenyl)methyl]-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N6-[(4-methylphenyl)methyl]-N4-(phenylmethyl)-N4-pyridin-2-yl-pyrimidine-4,5,6-triamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-amino-6-[(4-methylbenzyl)amino]pyrimidin-4-yl]-benzyl-(2-pyridyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H24N6/c1-18-10-12-19(13-11-18)15-27-23-22(25)24(29-17-28-23)30(21-9-5-6-14-26-21)16-20-7-3-2-4-8-20/h2-14,17H,15-16,25H2,1H3,(H,27,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
UHXYSMTURMEQMD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
396.20624479

> <PUBCHEM_MOLECULAR_FORMULA>
C24H24N6

> <PUBCHEM_MOLECULAR_WEIGHT>
396.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)CNC2=C(C(=NC=N2)N(CC3=CC=CC=C3)C4=CC=CC=N4)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)CNC2=C(C(=NC=N2)N(CC3=CC=CC=C3)C4=CC=CC=N4)N

> <PUBCHEM_CACTVS_TPSA>
80

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.20624479

> <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  13  8
11  19  8
14  17  8
14  18  8
15  24  8
16  25  8
17  21  8
18  22  8
19  27  8
20  21  8
20  22  8
24  26  8
25  26  8
27  30  8
28  30  8
3  23  8
3  8  8
4  13  8
4  23  8
6  11  8
6  28  8
8  10  8
9  15  8
9  16  8

$$$$