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

• ChemBase ID: 60990
• Molecular Formular: C11H12N4O2
• Molecular Mass: 232.23858
• Monoisotopic Mass: 232.09602564
• SMILES: c1(nc(cc(=O)[nH]1)N)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Nc1nc(N)cc(=O)[nH]1
• InChI: InChI=1S/C11H12N4O2/c1-17-8-4-2-7(3-5-8)13-11-14-9(12)6-10(16)15-11/h2-6H,1H3,(H4,12,13,14,15,16)
• InChIKey: DSMQEMMXWXWKGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13811718
• PubChem SID: 162026731
• PubChem CID: 351197

CALCULATED PROPERTIES

• Acid pKa: 11.192511
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7349357
• LogD (pH = 7.4): 0.73962146
• Log P: 0.7397444
• Molar Refractivity: 73.8807 cm^3
• Polarizability: 23.476482 Å^3
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false