2-(aminomethyl)pyrimidin-4-amine hydrochloride

• ChemBase ID: 815429
• Molecular Formular: C5H9ClN4
• Molecular Mass: 160.60476
• Monoisotopic Mass: 160.05157399
• SMILES: Cl.c1c(nc(nc1)CN)N
• Canonical SMILES: NCc1nccc(n1)N.Cl
• InChI: InChI=1S/C5H8N4.ClH/c6-3-5-8-2-1-4(7)9-5;/h1-2H,3,6H2,(H2,7,8,9);1H
• InChIKey: XISBCIKMZAJVJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)pyrimidin-4-amine hydrochloride
• IUPAC Traditional name: 2-(aminomethyl)pyrimidin-4-amine hydrochloride
• Synonyms: 2-(aminomethyl)pyrimidin-4-amine hydrochloride

Database IDs

• CAS Number: 1196145-19-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6957052
• LogD (pH = 7.4): -1.0020806
• Log P: -0.50910825
• Molar Refractivity: 35.7203 cm^3
• Polarizability: 13.044285 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%