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

• ChemBase ID: 60917
• Molecular Formular: C14H17N3O
• Molecular Mass: 243.30428
• Monoisotopic Mass: 243.13716218
• SMILES: c1([nH]c(=O)c(c(n1)C)C)Nc1cc(c(cc1)C)C
• Canonical SMILES: Cc1cc(ccc1C)Nc1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C14H17N3O/c1-8-5-6-12(7-9(8)2)16-14-15-11(4)10(3)13(18)17-14/h5-7H,1-4H3,(H2,15,16,17,18)
• InChIKey: XLZOAIQEJKGKCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103565
• PubChem SID: 162026658
• PubChem CID: 56760847

CALCULATED PROPERTIES

• Acid pKa: 11.233086
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0213614
• LogD (pH = 7.4): 3.0230029
• Log P: 3.023081
• Molar Refractivity: 74.7401 cm^3
• Polarizability: 27.004433 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