66297458
  -OEChem-05102422062D

 36 38  0     0  0  0  0  0  0999 V2000
    4.6660    2.7673    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    1.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    1.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    2.6597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1460    3.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    1.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    2.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    2.3043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780    3.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    3.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580    2.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 18  1  0  0  0  0
 13 23  1  0  0  0  0
 15 21  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  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
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66297458

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
340

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7gAAAEAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx/AAAHABQAAABrAjBHwQ/8PbIEACgAzZnZACCgCkxAqQJ2KA4ZLiIKOLA2dGEJAhokALIyCcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-bromo-N-ethyl-6-methyl-2-(4-quinolyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
5-bromo-N-ethyl-6-methyl-2-(4-quinolinyl)-4-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-bromo-<I>N</I>-ethyl-6-methyl-2-quinolin-4-ylpyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
5-bromo-N-ethyl-6-methyl-2-quinolin-4-ylpyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-bromanyl-N-ethyl-6-methyl-2-quinolin-4-yl-pyrimidin-4-amine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15BrN4/c1-3-18-16-14(17)10(2)20-15(21-16)12-8-9-19-13-7-5-4-6-11(12)13/h4-9H,3H2,1-2H3,(H,18,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
QWHJNMIOQKOACF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
342.04801

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15BrN4

> <PUBCHEM_MOLECULAR_WEIGHT>
343.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC1=NC(=NC(=C1Br)C)C2=CC=NC3=CC=CC=C23

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC1=NC(=NC(=C1Br)C)C2=CC=NC3=CC=CC=C23

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.04801

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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
11  17  8
12  14  8
13  18  8
16  19  8
18  19  8
3  10  8
3  8  8
4  12  8
4  8  8
5  17  8
5  9  8
6  11  8
6  7  8
7  13  8
7  9  8
9  16  8

$$$$