3329283
  -OEChem-04262417162D

 51 54  0     0  0  0  0  0  0999 V2000
    8.9282   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    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
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    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
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    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
   10.6603   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.7500    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
   10.6603    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  2  0  0  0  0
  2 11  2  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  3 38  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 32  1  0  0  0  0
 14 20  2  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 24  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
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 20 37  1  0  0  0  0
 21 28  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  2  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3329283

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
495

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB9AAAHAAQAAAADAjBHwQ/sJbIEACgAzZnZACCgCkxAqAJ2KA4ZJiIKOLA2dGEJAhokALIyCcQgMAOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[5-(4-methylphenyl)pyridin-3-yl]-2-phenyl-<I>N</I>-prop-2-enylpyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
6-[5-(4-methylphenyl)pyridin-3-yl]-2-phenyl-N-prop-2-enylpyrimidin-4-amine

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H22N4/c1-3-13-27-24-15-23(28-25(29-24)20-7-5-4-6-8-20)22-14-21(16-26-17-22)19-11-9-18(2)10-12-19/h3-12,14-17H,1,13H2,2H3,(H,27,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
AAZWGRREGRHBJC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
378.18444672

> <PUBCHEM_MOLECULAR_FORMULA>
C25H22N4

> <PUBCHEM_MOLECULAR_WEIGHT>
378.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=CC(=CN=C2)C3=CC(=NC(=N3)C4=CC=CC=C4)NCC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=CC(=CN=C2)C3=CC(=NC(=N3)C4=CC=CC=C4)NCC=C

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.18444672

> <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>
1  12  8
1  8  8
10  11  8
13  19  8
14  20  8
17  19  8
17  20  8
18  22  8
18  23  8
2  11  8
2  12  8
22  25  8
23  26  8
25  27  8
26  27  8
4  15  8
4  16  8
5  15  8
5  9  8
6  16  8
6  9  8
7  13  8
7  14  8
8  10  8

$$$$