5,6-dimethyl-2-[(4-phenoxyphenyl)amino]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 60921
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: [nH]1c(nc(c(c1=O)C)C)Nc1ccc(Oc2ccccc2)cc1
• Canonical SMILES: Cc1nc(Nc2ccc(cc2)Oc2ccccc2)[nH]c(=O)c1C
• InChI: InChI=1S/C18H17N3O2/c1-12-13(2)19-18(21-17(12)22)20-14-8-10-16(11-9-14)23-15-6-4-3-5-7-15/h3-11H,1-2H3,(H2,19,20,21,22)
• InChIKey: FINPQSNNVAIMBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-2-[(4-phenoxyphenyl)amino]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5,6-dimethyl-2-[(4-phenoxyphenyl)amino]-3H-pyrimidin-4-one
• Synonyms: 5,6-Dimethyl-2-[(4-phenoxyphenyl)amino]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD19103567
• PubChem SID: 162026662
• PubChem CID: 56760849

CALCULATED PROPERTIES

• Acid pKa: 11.23318
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.49645
• LogD (pH = 7.4): 3.496468
• Log P: 3.4965255
• Molar Refractivity: 90.8985 cm^3
• Polarizability: 33.80347 Å^3
• Polar Surface Area: 62.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false