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

• ChemBase ID: 60914
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: [nH]1c(nc(c(c1=O)C)C)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Nc1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C13H15N3O/c1-8-4-6-11(7-5-8)15-13-14-10(3)9(2)12(17)16-13/h4-7H,1-3H3,(H2,14,15,16,17)
• InChIKey: KRSOFLIDWQLZKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103562
• PubChem SID: 162026655
• PubChem CID: 56760844

CALCULATED PROPERTIES

• Acid pKa: 11.233133
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.507515
• LogD (pH = 7.4): 2.509576
• Log P: 2.5096595
• Molar Refractivity: 69.6989 cm^3
• Polarizability: 25.24001 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