1-[(4-methoxy-3-methylphenyl)methyl]-1,3-diazinane-2,4-dione

• ChemBase ID: 182128
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: C1(=O)NC(=O)CCN1Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCC(=O)NC1=O
• InChI: InChI=1S/C13H16N2O3/c1-9-7-10(3-4-11(9)18-2)8-15-6-5-12(16)14-13(15)17/h3-4,7H,5-6,8H2,1-2H3,(H,14,16,17)
• InChIKey: AZUOODLTHFWYQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxy-3-methylphenyl)methyl]-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 1-[(4-methoxy-3-methylphenyl)methyl]-1,3-diazinane-2,4-dione

Database IDs

• PubChem SID: 164238038
• PubChem CID: 927925

CALCULATED PROPERTIES

• Acid pKa: 11.684528
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0906913
• LogD (pH = 7.4): 1.0906693
• Log P: 1.0906916
• Molar Refractivity: 66.7592 cm^3
• Polarizability: 25.530407 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds