5,6-dimethyl-2-(phenylamino)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 60913
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: [nH]1c(nc(c(c1=O)C)C)Nc1ccccc1
• Canonical SMILES: Cc1nc(Nc2ccccc2)[nH]c(=O)c1C
• InChI: InChI=1S/C12H13N3O/c1-8-9(2)13-12(15-11(8)16)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H2,13,14,15,16)
• InChIKey: AFPHLTGBRIZBFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-2-(phenylamino)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5,6-dimethyl-2-(phenylamino)-3H-pyrimidin-4-one
• Synonyms: 2-Anilino-5,6-dimethylpyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD09430526
• PubChem SID: 162026654
• PubChem CID: 13425834

CALCULATED PROPERTIES

• Acid pKa: 11.233003
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9936783
• LogD (pH = 7.4): 1.9961494
• Log P: 1.9962382
• Molar Refractivity: 64.6577 cm^3
• Polarizability: 23.4765 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false