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

• ChemBase ID: 242117
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: n1c([nH]c(=O)cc1N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc(N)cc(=O)[nH]1
• InChI: InChI=1S/C11H11N3O2/c1-16-8-4-2-7(3-5-8)11-13-9(12)6-10(15)14-11/h2-6H,1H3,(H3,12,13,14,15)
• InChIKey: APUPEQYZGDNRMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12189042
• PubChem SID: 164298027
• PubChem CID: 43514807

CALCULATED PROPERTIES

• Acid pKa: 11.294638
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6846582
• LogD (pH = 7.4): 0.68615115
• Log P: 0.6862199
• Molar Refractivity: 69.4194 cm^3
• Polarizability: 22.312998 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 273°C
• Hydrophobicity(logP): 0.69

Product Information

• Purity: 95%