4-amino-6-methyl-1,2-dihydropyrimidin-2-one hydrochloride

• ChemBase ID: 246470
• Molecular Formular: C5H8ClN3O
• Molecular Mass: 161.58952
• Monoisotopic Mass: 161.03558957
• SMILES: n1c(=O)[nH]c(cc1N)C.Cl
• Canonical SMILES: Nc1cc(C)[nH]c(=O)n1.Cl
• InChI: InChI=1S/C5H7N3O.ClH/c1-3-2-4(6)8-5(9)7-3;/h2H,1H3,(H3,6,7,8,9);1H
• InChIKey: PCPIZNQRDSBDLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-methyl-1,2-dihydropyrimidin-2-one hydrochloride
• IUPAC Traditional name: 4-amino-6-methyl-1H-pyrimidin-2-one hydrochloride
• Synonyms: 4-amino-6-methyl-1,2-dihydropyrimidin-2-one hydrochloride

Database IDs

• PubChem SID: 164302380
• PubChem CID: 71758003

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.0361993
• Log P: -1.0354934
• Molar Refractivity: 33.7676 cm^3
• Polarizability: 12.08672 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 10.138999
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0358765

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.347

Product Information

• Purity: 95%