66301980
  -OEChem-05042410292D

 33 35  0     0  0  0  0  0  0999 V2000
    4.6660    3.0173    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    2.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    1.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    2.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    1.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540    3.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140    3.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  2  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 16  2  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  9 14  2  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66301980

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
327

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgAAAEAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx/AAAHABQAAABrAjBHwQ/8PbIEACgAzZnZACCgCkxAqQJ2KA4ZLiIKOLA2dGEJAhogALIyCcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-bromo-N,6-dimethyl-2-(4-quinolyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
5-bromo-N,6-dimethyl-2-(4-quinolinyl)-4-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-bromo-<I>N</I>,6-dimethyl-2-quinolin-4-ylpyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
5-bromo-N,6-dimethyl-2-quinolin-4-ylpyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-bromanyl-N,6-dimethyl-2-quinolin-4-yl-pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-bromo-6-methyl-2-(4-quinolyl)pyrimidin-4-yl]-methyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13BrN4/c1-9-13(16)15(17-2)20-14(19-9)11-7-8-18-12-6-4-3-5-10(11)12/h3-8H,1-2H3,(H,17,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
OEJGKRNSITZYMA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
328.03236

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13BrN4

> <PUBCHEM_MOLECULAR_WEIGHT>
329.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=NC(=N1)C2=CC=NC3=CC=CC=C23)NC)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=NC(=N1)C2=CC=NC3=CC=CC=C23)NC)Br

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.03236

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  16  8
11  17  8
12  15  8
13  15  8
14  18  8
17  18  8
2  12  8
2  8  8
3  13  8
3  8  8
4  16  8
4  9  8
6  10  8
6  7  8
7  11  8
7  9  8
9  14  8

$$$$