CAS 206274-52-4 | 2,4-Pyrimidinediamine, 5-[[3,4-bis(phenylmethoxy)phenyl]methyl]- | CAS Number 206274-52-4

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206274-52-4 | 2,4-Pyrimidinediamine, 5-[[3,4-bis(phenylmethoxy)phenyl]methyl]-

CAS No: 206274-52-4 Catalog No: AG002IEJ MDL No:

Product Description

Catalog Number:

AG002IEJ

Chemical Name:

2,4-Pyrimidinediamine, 5-[[3,4-bis(phenylmethoxy)phenyl]methyl]-

CAS Number:

206274-52-4

Molecular Formula:

C25H24N4O2

Molecular Weight:

412.4837

IUPAC Name:

5-[[3,4-bis(phenylmethoxy)phenyl]methyl]pyrimidine-2,4-diamine

InChI:

InChI=1S/C25H24N4O2/c26-24-21(15-28-25(27)29-24)13-20-11-12-22(30-16-18-7-3-1-4-8-18)23(14-20)31-17-19-9-5-2-6-10-19/h1-12,14-15H,13,16-17H2,(H4,26,27,28,29)

InChI Key:

KYJSISOHUNITEJ-UHFFFAOYSA-N

SMILES:

Nc1ncc(c(n1)N)Cc1ccc(c(c1)OCc1ccccc1)OCc1ccccc1

Properties

Complexity:

510

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

412.19g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

412.493g/mol

Monoisotopic Mass:

412.19g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

96.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

4.2

Literature

Title	Journal
Target guided synthesis of 5-benzyl-2,4-diamonopyrimidines: their antimalarial activities and binding affinities to wild type and mutant dihydrofolate reductases from Plasmodium falciparum.	Journal of medicinal chemistry 20040115
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