20816951
  -OEChem-04242421382D

 52 55  0     0  0  0  0  0  0999 V2000
    5.4641   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.7708    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
    2.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7331   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9272    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6900   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
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  2  8  2  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  2  0  0  0  0
  4 27  2  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
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 16 18  2  0  0  0  0
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 22 44  1  0  0  0  0
 23 27  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
20816951

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
475

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAADB9AAAHAAQAAAADQjBHwQ/sNbIEACgAzZnZACCgCkxAqAJ2KA4ZJiIKOLA2dGEJAhokALIyCcQgMAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-isobutyl-2-methyl-5-(2-naphthyl)-6-(4-pyridyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-N-(2-methylpropyl)-5-(2-naphthalenyl)-6-pyridin-4-yl-4-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-<I>N</I>-(2-methylpropyl)-5-naphthalen-2-yl-6-pyridin-4-ylpyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-methyl-N-(2-methylpropyl)-5-naphthalen-2-yl-6-pyridin-4-ylpyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-N-(2-methylpropyl)-5-naphthalen-2-yl-6-pyridin-4-yl-pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
isobutyl-[2-methyl-5-(2-naphthyl)-6-(4-pyridyl)pyrimidin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H24N4/c1-16(2)15-26-24-22(21-9-8-18-6-4-5-7-20(18)14-21)23(27-17(3)28-24)19-10-12-25-13-11-19/h4-14,16H,15H2,1-3H3,(H,26,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
BYMWDDGEWHYGDN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
368.20009678

> <PUBCHEM_MOLECULAR_FORMULA>
C24H24N4

> <PUBCHEM_MOLECULAR_WEIGHT>
368.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=C(C(=N1)NCC(C)C)C2=CC3=CC=CC=C3C=C2)C4=CC=NC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=C(C(=N1)NCC(C)C)C2=CC3=CC=CC=C3C=C2)C4=CC=NC=C4

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.20009678

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
13  14  8
14  15  8
14  20  8
15  18  8
15  21  8
16  18  8
17  23  8
17  24  8
2  19  8
2  8  8
20  22  8
21  26  8
22  26  8
23  27  8
24  28  8
3  12  8
3  19  8
4  27  8
4  28  8
7  12  8
7  8  8
9  13  8
9  16  8

$$$$