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113512-19-9 | 2,4-Pyrimidinediamine, 6-ethyl-5-(4-methoxyphenyl)-
CAS No: 113512-19-9 Catalog No: AG0008UB MDL No:
Product Description
Catalog Number:
AG0008UB
Chemical Name:
2,4-Pyrimidinediamine, 6-ethyl-5-(4-methoxyphenyl)-
CAS Number:
113512-19-9
Molecular Formula:
C13H16N4O
Molecular Weight:
244.2923
IUPAC Name:
6-ethyl-5-(4-methoxyphenyl)pyrimidine-2,4-diamine
InChI:
InChI=1S/C13H16N4O/c1-3-10-11(12(14)17-13(15)16-10)8-4-6-9(18-2)7-5-8/h4-7H,3H2,1-2H3,(H4,14,15,16,17)
InChI Key:
SRYOSRABCMAHOE-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)c1c(N)nc(nc1CC)N
Properties
Complexity:
255
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
244.132g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
244.298g/mol
Monoisotopic Mass:
244.132g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
87A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
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 |
| 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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