3395757
  -OEChem-05082412052D

 56 59  0     0  0  0  0  0  0999 V2000
    8.9282    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0000    0.0000 N   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
    9.7942    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
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    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
    9.7942    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    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
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.5000    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
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    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
   10.6603   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.5000    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
   12.3923   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  2  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  2  0  0  0  0
  4 18  1  0  0  0  0
  4 19  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 13  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 35  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  2  0  0  0  0
 11 17  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  2  0  0  0  0
 21 46  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 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  2  0  0  0  0
 26 50  1  0  0  0  0
 27 30  2  0  0  0  0
 27 51  1  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3395757

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
493

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB9AAAHAAAAAAADAjBHwQ/sJcIEACgAzZnZACCgCkxAqAJ2CA4ZJiIKOLA2dGEJAhogALIyCcQgMAOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N-diethyl-2-phenyl-6-[5-(p-tolyl)-3-pyridyl]pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N,N-diethyl-6-[5-(4-methylphenyl)-3-pyridinyl]-2-phenyl-4-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,<I>N</I>-diethyl-6-[5-(4-methylphenyl)pyridin-3-yl]-2-phenylpyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
N,N-diethyl-6-[5-(4-methylphenyl)pyridin-3-yl]-2-phenylpyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N-diethyl-6-[5-(4-methylphenyl)pyridin-3-yl]-2-phenyl-pyrimidin-4-amine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H26N4/c1-4-30(5-2)25-16-24(28-26(29-25)21-9-7-6-8-10-21)23-15-22(17-27-18-23)20-13-11-19(3)12-14-20/h6-18H,4-5H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
XKAYCOLXOYNOIA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
394.21574685

> <PUBCHEM_MOLECULAR_FORMULA>
C26H26N4

> <PUBCHEM_MOLECULAR_WEIGHT>
394.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)C1=NC(=NC(=C1)C2=CN=CC(=C2)C3=CC=C(C=C3)C)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)C1=NC(=NC(=C1)C2=CN=CC(=C2)C3=CC=C(C=C3)C)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
41.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.21574685

> <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
10  18  8
14  15  8
14  19  8
16  20  8
16  21  8
17  25  8
17  26  8
2  11  8
2  5  8
20  23  8
21  24  8
22  23  8
22  24  8
25  27  8
26  28  8
27  30  8
28  30  8
3  11  8
3  8  8
4  18  8
4  19  8
5  9  8
8  9  8

$$$$