{3-[(6-chloropyrimidin-4-yl)amino]propyl}dimethylamine hydrochloride

• ChemBase ID: 49764
• Molecular Formular: C9H16Cl2N4
• Molecular Mass: 251.15614
• Monoisotopic Mass: 250.07520189
• SMILES: n1c(cc(nc1)Cl)NCCCN(C)C.Cl
• Canonical SMILES: CN(CCCNc1ncnc(c1)Cl)C.Cl
• InChI: InChI=1S/C9H15ClN4.ClH/c1-14(2)5-3-4-11-9-6-8(10)12-7-13-9;/h6-7H,3-5H2,1-2H3,(H,11,12,13);1H
• InChIKey: PVUHHHQKTRTAFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(6-chloropyrimidin-4-yl)amino]propyl}dimethylamine hydrochloride
• IUPAC Traditional name: {3-[(6-chloropyrimidin-4-yl)amino]propyl}dimethylamine hydrochloride
• Synonyms: N1-(6-Chloro-4-pyrimidinyl)-N3,N3-dimethyl-1,3-propanediamine hydrochloride

Database IDs

• MDL Number: MFCD13562661
• PubChem SID: 162054527
• PubChem CID: 56832156

CALCULATED PROPERTIES

• Acid pKa: 19.462164
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3365345
• LogD (pH = 7.4): -0.9690609
• Log P: 1.0197972
• Molar Refractivity: 61.9802 cm^3
• Polarizability: 22.35557 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false