4-N-(5-chloro-2H-1,3-benzodioxol-4-yl)-2-N-(3-methanesulfonylphenyl)pyrimidine-2,4-diamine

• ChemBase ID: 4904
• Molecular Formular: C18H15ClN4O4S
• Molecular Mass: 418.8541
• Monoisotopic Mass: 418.05025366
• SMILES: N(c1nccc(Nc2c3OCOc3ccc2Cl)n1)c1cccc(S(=O)(=O)C)c1
• Canonical SMILES: Clc1ccc2c(c1Nc1ccnc(n1)Nc1cccc(c1)S(=O)(=O)C)OCO2
• InChI: InChI=1S/C18H15ClN4O4S/c1-28(24,25)12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)27-10-26-14/h2-9H,10H2,1H3,(H2,20,21,22,23)
• InChIKey: QTFCKBFCXDAZIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-N-(5-chloro-2H-1,3-benzodioxol-4-yl)-2-N-(3-methanesulfonylphenyl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 4-N-(5-chloro-2H-1,3-benzodioxol-4-yl)-2-N-(3-methanesulfonylphenyl)pyrimidine-2,4-diamine
• Synonyms: N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine

Database IDs

• PubChem SID: 160968336; 99443724
• PubChem CID: 25011729

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.29667
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 3.1490443
• LogD (pH = 7.4): 3.268633
• Log P: 3.2704172
• Molar Refractivity: 104.5295 cm^3
• Polarizability: 40.408794 Å^3
• Polar Surface Area: 102.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.62
• LOG S: -4.27
• Solubility (Water): 2.22e-02 g/l

DETAILS

DrugBank - DB07253

Drug information: experimental