205
  Mrv0541 02231214312D          

 17 18  0  0  0  0            999 V2000
    3.5220    3.0154    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.5222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.5222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.7597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.1904    0.0000 C   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
  5 14  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
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003736

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
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)

> <INCHI_KEY>
WKSAUQYGYAYLPV-UHFFFAOYSA-N

> <FORMULA>
C12H13ClN4

> <MOLECULAR_WEIGHT>
248.711

> <EXACT_MASS>
248.082874143

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.794130782433673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.748303154333333

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.222043955485603

> <JCHEM_PKA_STRONGEST_BASIC>
7.773183579634736

> <JCHEM_POLAR_SURFACE_AREA>
77.82

> <JCHEM_REFRACTIVITY>
71.54200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrimethamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4779

> <NAME>
Pyrimethamine

> <CAS>
58-14-0

> <SYNONYMS>
2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidine; 2,4-Diamino-5-(P-chlorophenyl)-6-ethylpyrimidine; 2,4-Diamino-5-chlorophenyl-6-ethylpyrimidine; 5-(4'-Chlorophenyl)-2,4-diamino-6-ethylpyrimidine; 5-(4-Chlorophenyl)-6-ethyl-2,4-diaminopyrimidine; 5-(4-Chlorophenyl)-6-ethyl-2,4-pyrimidinediamine; 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine; CD; Chloridin; Chloridine; Chloridyn; Daraprim; Diaminopyritamin; Ethylpyrimidine; Pirimetamin; Pirimetamina; Primethamine; Pyremethamine; Pyrimethamin; Pyrimethaminum

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Antimalarial; Folic Acid Antagonist; Metabolite; Antiprotozoal Agent; Synthetic Compound

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