N-{[2-(aminomethyl)pyrimidin-5-yl]methyl}acetamide hydrochloride

• ChemBase ID: 815497
• Molecular Formular: C8H13ClN4O
• Molecular Mass: 216.66802
• Monoisotopic Mass: 216.07778874
• SMILES: Cl.CC(=O)NCc1cnc(nc1)CN
• Canonical SMILES: NCc1ncc(cn1)CNC(=O)C.Cl
• InChI: InChI=1S/C8H12N4O.ClH/c1-6(13)10-3-7-4-11-8(2-9)12-5-7;/h4-5H,2-3,9H2,1H3,(H,10,13);1H
• InChIKey: AUUQKEUUZABREB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(aminomethyl)pyrimidin-5-yl]methyl}acetamide hydrochloride
• IUPAC Traditional name: N-{[2-(aminomethyl)pyrimidin-5-yl]methyl}acetamide hydrochloride
• Synonyms: N-((2-(aminomethyl)pyrimidin-5-yl)methyl)acetamide hydrochloride

Database IDs

• CAS Number: 1196153-10-2

CALCULATED PROPERTIES

• Acid pKa: 14.868728
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5181417
• LogD (pH = 7.4): -1.8288527
• Log P: -1.3452995
• Molar Refractivity: 48.6236 cm^3
• Polarizability: 18.649971 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%