3-methyl-6-phenyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 113122
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1(c(=O)[nH]c(cc1=O)c1ccccc1)C
• Canonical SMILES: O=c1cc([nH]c(=O)n1C)c1ccccc1
• InChI: InChI=1S/C11H10N2O2/c1-13-10(14)7-9(12-11(13)15)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,15)
• InChIKey: PEVQVOGHJZJMBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-phenyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 3-methyl-6-phenyl-1H-pyrimidine-2,4-dione
• Synonyms: 3-methyl-6-phenylpyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD00452859
• PubChem SID: 162097770
• PubChem CID: 2306694

CALCULATED PROPERTIES

• Acid pKa: 10.376502
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6662839
• LogD (pH = 7.4): 0.66583663
• Log P: 0.6662896
• Molar Refractivity: 56.5491 cm^3
• Polarizability: 21.05694 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.944

Product Information

• Purity: 95+%