66298063
  -OEChem-05102415222D

 36 38  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
    6.3981    2.0173    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
    7.2641    1.5173    0.0000 C   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
    4.6660    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.0173    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
    3.8000    1.5173    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
    2.9061   -3.0173    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
    6.7966    2.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    2.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    1.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    1.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401    1.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201    2.5543    0.0000 H   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
    2.9340    2.6373    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
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  2  0  0  0  0
  3 11  1  0  0  0  0
  3 16  2  0  0  0  0
  4 12  1  0  0  0  0
  4 19  2  0  0  0  0
  5 16  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 16  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66298063

> <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/8PZIEACgAzZnZACCgCkxAqQJ2CA4ZLiIKOLA2dGEJAhogALIyCcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-bromo-6-propyl-2-(4-quinolyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
5-bromo-6-propyl-2-(4-quinolinyl)-4-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-bromo-6-propyl-2-quinolin-4-ylpyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
5-bromo-6-propyl-2-quinolin-4-ylpyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-bromanyl-6-propyl-2-quinolin-4-yl-pyrimidin-4-amine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15BrN4/c1-2-5-13-14(17)15(18)21-16(20-13)11-8-9-19-12-7-4-3-6-10(11)12/h3-4,6-9H,2,5H2,1H3,(H2,18,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
UUNLLTABAYLHAC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
342.04801

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15BrN4

> <PUBCHEM_MOLECULAR_WEIGHT>
343.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=C(C(=NC(=N1)C2=CC=NC3=CC=CC=C23)N)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=C(C(=NC(=N1)C2=CC=NC3=CC=CC=C23)N)Br

> <PUBCHEM_CACTVS_TPSA>
64.7

> <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  12  8
10  17  8
12  18  8
13  16  8
15  19  8
17  20  8
18  21  8
2  11  8
2  7  8
20  21  8
3  11  8
3  16  8
4  12  8
4  19  8
7  13  8
9  10  8
9  15  8

$$$$