68531486
  -OEChem-04252406162D

 31 33  0     0  0  0  0  0  0999 V2000
    3.0000    0.7780    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.2220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.2220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.7780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395   -0.6231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -0.6114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -1.4340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250   -2.4865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750   -2.4865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    2.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7932    0.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   -1.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    0.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3 11  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68531486

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
278

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgAAAAgAAAAAAAAAAGAAAAAAAAAA8QAAAAAAAAAABwAAAHAAwAAAADQiDFgAx8JbIEACgASZiZACCgCkhAqAJmCAwZJiIKCLA2dGEJAhokAJIyCcQAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-cyclopropyl-5-iodo-N2-phenyl-pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
6-cyclopropyl-5-iodo-N2-phenylpyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-cyclopropyl-5-iodo-2-<I>N</I>-phenylpyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
6-cyclopropyl-5-iodo-2-N-phenylpyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-cyclopropyl-5-iodanyl-N2-phenyl-pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-amino-6-cyclopropyl-5-iodo-pyrimidin-2-yl)-phenyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H13IN4/c14-10-11(8-6-7-8)17-13(18-12(10)15)16-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,15,16,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
OUVFXYPIJKGSGY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
352.01849

> <PUBCHEM_MOLECULAR_FORMULA>
C13H13IN4

> <PUBCHEM_MOLECULAR_WEIGHT>
352.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1C2=C(C(=NC(=N2)NC3=CC=CC=C3)N)I

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1C2=C(C(=NC(=N2)NC3=CC=CC=C3)N)I

> <PUBCHEM_CACTVS_TPSA>
63.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.01849

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

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

$$$$