16188230
  -OEChem-04232419362D

 42 42  0     0  0  0  0  0  0999 V2000
    6.1350    9.8100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    6.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1350    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    8.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    8.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    8.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1350    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7550    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1350    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380    8.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    8.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3110    2.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6910    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 42  1  0  0  0  0
  3 19  1  0  0  0  0
  3 22  2  0  0  0  0
  4 20  2  0  0  0  0
  4 22  1  0  0  0  0
  5 20  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6 22  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 19 21  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16188230

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
363

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAGAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHAIQAAAADgqBHiAzsJZIEACgAyZiZACCgCkhBaAJmCAwRpiIKCLB29CEJAhogAJIyCcAgMAPhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(E)-3-(4-chlorophenyl)-3-methyl-but-1-enyl]-6-methyl-pyrimidine-2,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(E)-3-(4-chlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(<I>E</I>)-3-(4-chlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
5-[(E)-3-(4-chlorophenyl)-3-methylbut-1-enyl]-6-methylpyrimidine-2,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(E)-3-(4-chlorophenyl)-3-methyl-but-1-enyl]-6-methyl-pyrimidine-2,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-amino-5-[(E)-3-(4-chlorophenyl)-3-methyl-but-1-enyl]-6-methyl-pyrimidin-4-yl]amine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19ClN4.ClH/c1-10-13(14(18)21-15(19)20-10)8-9-16(2,3)11-4-6-12(17)7-5-11;/h4-9H,1-3H3,(H4,18,19,20,21);1H/b9-8+;

> <PUBCHEM_IUPAC_INCHIKEY>
QIRHCEOSWRZXKS-HRNDJLQDSA-N

> <PUBCHEM_EXACT_MASS>
338.1065020

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20Cl2N4

> <PUBCHEM_MOLECULAR_WEIGHT>
339.3

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=NC(=N1)N)N)/C=C/C(C)(C)C2=CC=C(C=C2)Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.1065020

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  16  8
13  17  8
15  19  8
15  20  8
16  18  8
17  18  8
3  19  8
3  22  8
4  20  8
4  22  8
8  12  8
8  13  8

$$$$