6-amino-2-(benzylamino)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 60995
• Molecular Formular: C11H12N4O
• Molecular Mass: 216.23918
• Monoisotopic Mass: 216.10111102
• SMILES: n1c([nH]c(=O)cc1N)NCc1ccccc1
• Canonical SMILES: Nc1cc(=O)[nH]c(n1)NCc1ccccc1
• InChI: InChI=1S/C11H12N4O/c12-9-6-10(16)15-11(14-9)13-7-8-4-2-1-3-5-8/h1-6H,7H2,(H4,12,13,14,15,16)
• InChIKey: BXCOXGXFTAJMFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-(benzylamino)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-amino-2-(benzylamino)-3H-pyrimidin-4-one
• Synonyms: 6-Amino-2-(benzylamino)pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD13811716
• PubChem SID: 162026736
• PubChem CID: 13977796

CALCULATED PROPERTIES

• Acid pKa: 11.305988
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.4947631
• LogD (pH = 7.4): 0.7117551
• Log P: 0.71542037
• Molar Refractivity: 70.4717 cm^3
• Polarizability: 22.775139 Å^3
• Polar Surface Area: 79.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false