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

• ChemBase ID: 60909
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: n1c([nH]c(=O)cc1c1ccc(cc1)C)N
• Canonical SMILES: Cc1ccc(cc1)c1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C11H11N3O/c1-7-2-4-8(5-3-7)9-6-10(15)14-11(12)13-9/h2-6H,1H3,(H3,12,13,14,15)
• InChIKey: FXEGZLMWILMFIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13811750
• PubChem SID: 162026650
• PubChem CID: 13550021

CALCULATED PROPERTIES

• Acid pKa: 11.415252
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0166125
• LogD (pH = 7.4): 1.0257082
• Log P: 1.025863
• Molar Refractivity: 58.8728 cm^3
• Polarizability: 21.62163 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false