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113494-31-8 | 2,4-Pyrimidinediamine, 5-(3-chlorophenyl)-6-methyl-
CAS No: 113494-31-8 Catalog No: AG0008RV MDL No:
Product Description
Catalog Number:
AG0008RV
Chemical Name:
2,4-Pyrimidinediamine, 5-(3-chlorophenyl)-6-methyl-
CAS Number:
113494-31-8
Molecular Formula:
C11H11ClN4
Molecular Weight:
234.6848
IUPAC Name:
5-(3-chlorophenyl)-6-methylpyrimidine-2,4-diamine
InChI:
InChI=1S/C11H11ClN4/c1-6-9(10(13)16-11(14)15-6)7-3-2-4-8(12)5-7/h2-5H,1H3,(H4,13,14,15,16)
InChI Key:
KUJZZRQOOOVVCJ-UHFFFAOYSA-N
SMILES:
Clc1cccc(c1)c1c(C)nc(nc1N)N
Properties
Complexity:
238
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
234.067g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
234.687g/mol
Monoisotopic Mass:
234.067g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
77.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
Literature
| Title | Journal |
|---|---|
| Three-dimensional quantitative structure-activity relationship analysis of a set of Plasmodium falciparum dihydrofolate reductase inhibitors using a pharmacophore generation approach. | Journal of medicinal chemistry 20040812 |
| Inhibitors of multiple mutants of Plasmodium falciparum dihydrofolate reductase and their antimalarial activities. | Journal of medicinal chemistry 20040129 |
| Development of 2,4-diaminopyrimidines as antimalarials based on inhibition of the S108N and C59R+S108N mutants of dihydrofolate reductase from pyrimethamine-resistant Plasmodium falciparum. | Journal of medicinal chemistry 20020314 |
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