4548882
  -OEChem-05042416362D

 49 51  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
    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
    8.9282    0.5000    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    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
    9.7942   -1.0000    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
    4.5981   -0.0000    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
    2.8660   -0.0000    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
    3.7320    0.5000    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
    2.0000    0.5000    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
    5.1350    0.3100    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
   10.3503   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703   -0.9631    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
    2.3291   -1.3100    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
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  2  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 22  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 23  1  0  0  0  0
 19 40  1  0  0  0  0
 20 24  2  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4548882

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
389

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAAB8AAAHAAAAAAADAjBHwQ/sJcIEACgAzZnZACCgCkxAqAJ2CA4ZJiIKOLA2dGEJAhogALIyCcQgMAOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N4/c1-5-25(6-2)21-12-20(23-16(4)24-21)19-11-18(13-22-14-19)17-9-7-15(3)8-10-17/h7-14H,5-6H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
YECVZXNKCCPXQX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
332.20009678

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N4

> <PUBCHEM_MOLECULAR_WEIGHT>
332.4

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

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

> <PUBCHEM_CACTVS_TPSA>
41.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.20009678

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  14  8
10  17  8
13  14  8
13  18  8
15  19  8
15  20  8
19  23  8
2  16  8
2  7  8
20  24  8
21  23  8
21  24  8
3  16  8
3  8  8
4  17  8
4  18  8
7  9  8
8  9  8

$$$$