1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 113854
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: C1(=O)N(C(=O)CC(=O)N1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)N1C(=O)CC(=O)NC1=O
• InChI: InChI=1S/C12H12N2O4/c1-2-18-9-5-3-8(4-6-9)14-11(16)7-10(15)13-12(14)17/h3-6H,2,7H2,1H3,(H,13,15,17)
• InChIKey: BUJSIWKSPJKMFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
• Synonyms: 1-(4-Ethoxyphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione

Database IDs

• MDL Number: MFCD00181620
• PubChem SID: 162099000
• PubChem CID: 2288249

CALCULATED PROPERTIES

• Acid pKa: 3.572021
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0860655
• LogD (pH = 7.4): -2.3029637
• Log P: 0.8097281
• Molar Refractivity: 61.8609 cm^3
• Polarizability: 23.880367 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.773

Product Information

• Purity: 95+%