69833703
  -OEChem-05092412302D

 42 44  0     0  0  0  0  0  0999 V2000
   11.5054    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636   -0.4920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945   -2.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -0.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -0.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    0.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3714    0.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727   -1.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    0.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5054    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2375    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334   -2.3082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0622    0.6150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268    1.0926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493    0.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -0.5141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -1.0659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -1.7473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    0.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -1.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734   -1.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3704    0.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1763   -0.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734    1.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092    1.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3714   -0.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5475    0.5643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7744    1.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9275    1.6382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  2  0  0  0  0
  3 11  1  0  0  0  0
  4 10  2  0  0  0  0
  4 16  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 33  1  0  0  0  0
  6 16  2  0  0  0  0
  6 20  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 39  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 32  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  2  0  0  0  0
 19 35  1  0  0  0  0
 20 38  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69833703

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
425

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB8AAAHgAQAAAADAjBnwQ/0JfMEACoAzd3dACCgC01EqAJ2KE4dNiIaLLA3dGUJQhokgLIyacYiQCeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-methyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[4-(2,3-dimethyl-4-imidazolyl)-2-pyrimidinyl]amino]-N-methylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-<I>N</I>-methylbenzamide

> <PUBCHEM_IUPAC_NAME>
4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-methyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-methyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N6O/c1-11-20-10-15(23(11)3)14-8-9-19-17(22-14)21-13-6-4-12(5-7-13)16(24)18-2/h4-10H,1-3H3,(H,18,24)(H,19,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
JDDURTXKKBIAJU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
322.15420922

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
322.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC=C(N1C)C2=NC(=NC=C2)NC3=CC=C(C=C3)C(=O)NC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC=C(N1C)C2=NC(=NC=C2)NC3=CC=C(C=C3)C(=O)NC

> <PUBCHEM_CACTVS_TPSA>
84.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.15420922

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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
14  18  8
14  19  8
15  20  8
17  21  8
17  22  8
18  21  8
19  22  8
2  8  8
2  9  8
3  11  8
3  9  8
4  10  8
4  16  8
6  16  8
6  20  8
8  11  8

$$$$