1487824
  -OEChem-05102409432D

 27 28  0     0  0  0  0  0  0999 V2000
    2.8660    2.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  2  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  2  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1487824

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
248

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgAAEEAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHAJQAAABqAqBFiAz8JbIEACgASZiZACCgCkhB6QJmCAwZriIKGLB29GEJAhokALIyCcQAAAAAABAAAAAAAAAAIAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-bromo-N4-(4-chlorophenyl)-6-methyl-pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
5-bromo-N4-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-bromo-4-<I>N</I>-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
5-bromo-4-N-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-bromanyl-N4-(4-chlorophenyl)-6-methyl-pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-amino-5-bromo-6-methyl-pyrimidin-4-yl)-(4-chlorophenyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10BrClN4/c1-6-9(12)10(17-11(14)15-6)16-8-4-2-7(13)3-5-8/h2-5H,1H3,(H3,14,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
WLUWADRUYNDGJO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
311.97774

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10BrClN4

> <PUBCHEM_MOLECULAR_WEIGHT>
313.58

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=NC(=N1)N)NC2=CC=C(C=C2)Cl)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=NC(=N1)N)NC2=CC=C(C=C2)Cl)Br

> <PUBCHEM_CACTVS_TPSA>
63.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.97774

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
11  15  8
12  16  8
15  17  8
16  17  8
4  13  8
4  7  8
5  10  8
5  13  8
7  9  8
8  11  8
8  12  8
9  10  8

$$$$