5-(aminomethyl)pyrimidin-4-amine hydrochloride

• ChemBase ID: 240766
• Molecular Formular: C5H9ClN4
• Molecular Mass: 160.60476
• Monoisotopic Mass: 160.05157399
• SMILES: c1(ncncc1CN)N.Cl
• Canonical SMILES: NCc1cncnc1N.Cl
• InChI: InChI=1S/C5H8N4.ClH/c6-1-4-2-8-3-9-5(4)7;/h2-3H,1,6H2,(H2,7,8,9);1H
• InChIKey: RLTVUJDSZRRLGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)pyrimidin-4-amine hydrochloride
• IUPAC Traditional name: 5-(aminomethyl)pyrimidin-4-amine hydrochloride
• Synonyms: 5-(aminomethyl)pyrimidin-4-amine hydrochloride

Database IDs

• MDL Number: MFCD22392211
• PubChem SID: 164296676
• PubChem CID: 71756625

CALCULATED PROPERTIES

• Acid pKa: 19.939274
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.741739
• LogD (pH = 7.4): -2.1227286
• Log P: -1.0589645
• Molar Refractivity: 36.2096 cm^3
• Polarizability: 13.042849 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.422

Product Information

• Purity: 95%