6-(4-ethoxyphenyl)-6-methyl-1,3-diazinane-2,4-dione

• ChemBase ID: 182002
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: N1C(=O)NC(CC1=O)(c1ccc(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1)C1(C)CC(=O)NC(=O)N1
• InChI: InChI=1S/C13H16N2O3/c1-3-18-10-6-4-9(5-7-10)13(2)8-11(16)14-12(17)15-13/h4-7H,3,8H2,1-2H3,(H2,14,15,16,17)
• InChIKey: PXZIWHBRZSGOIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-ethoxyphenyl)-6-methyl-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 6-(4-ethoxyphenyl)-6-methyl-1,3-diazinane-2,4-dione

Database IDs

• PubChem SID: 164237912
• PubChem CID: 2835317

CALCULATED PROPERTIES

• Acid pKa: 11.6936035
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0507455
• LogD (pH = 7.4): 1.050724
• Log P: 1.0507458
• Molar Refractivity: 65.8783 cm^3
• Polarizability: 25.603212 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds