4993
  -OEChem-04262414432D

 30 31  0     0  0  0  0  0  0999 V2000
    4.2690    3.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -1.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -0.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  2  0  0  0  0
  3 10  2  0  0  0  0
  3 14  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4993

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
243

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHAIQAAAADAqBHiAzsJZIEACgAyZiZACCgCkhBaAJmCAwRpiIKCLB29GEJAhogAJIyCcQgMAOhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(4-chlorophenyl)-6-ethyl-pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(4-chlorophenyl)-6-ethyl-pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-amino-5-(4-chlorophenyl)-6-ethyl-pyrimidin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
WKSAUQYGYAYLPV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
248.0828741

> <PUBCHEM_MOLECULAR_FORMULA>
C12H13ClN4

> <PUBCHEM_MOLECULAR_WEIGHT>
248.71

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.0828741

> <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
2  14  8
2  7  8
3  10  8
3  14  8
6  10  8
6  7  8
9  11  8
9  12  8

$$$$