(3-{[5,6-dichloro-2-(4-chlorophenyl)pyrimidin-4-yl]amino}propyl)dimethylamine

• ChemBase ID: 81193
• Molecular Formular: C15H17Cl3N4
• Molecular Mass: 359.68128
• Monoisotopic Mass: 358.0518796
• SMILES: n1c(nc(c(c1NCCCN(C)C)Cl)Cl)c1ccc(cc1)Cl
• Canonical SMILES: CN(CCCNc1nc(nc(c1Cl)Cl)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C15H17Cl3N4/c1-22(2)9-3-8-19-15-12(17)13(18)20-14(21-15)10-4-6-11(16)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,19,20,21)
• InChIKey: KAOHTKKIBFPNBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[5,6-dichloro-2-(4-chlorophenyl)pyrimidin-4-yl]amino}propyl)dimethylamine
• IUPAC Traditional name: (3-{[5,6-dichloro-2-(4-chlorophenyl)pyrimidin-4-yl]amino}propyl)dimethylamine
• Synonyms: N~1~-[5,6-Dichloro-2-(4-chlorophenyl)pyrimidin-4-yl]-N~3~,N~3~-dimethylpropane-1,3-diamine

Database IDs

• MDL Number: MFCD01566188
• PubChem SID: 162068312
• PubChem CID: 2777041

CALCULATED PROPERTIES

• Acid pKa: 17.656757
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1903744
• LogD (pH = 7.4): 2.6484337
• Log P: 4.6409373
• Molar Refractivity: 107.0009 cm^3
• Polarizability: 36.435287 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true