1-(2,5-dimethoxyphenyl)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 113858
• Molecular Formular: C12H12N2O5
• Molecular Mass: 264.23408
• Monoisotopic Mass: 264.07462149
• SMILES: N1(C(=O)NC(=O)CC1=O)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)N1C(=O)CC(=O)NC1=O)OC
• InChI: InChI=1S/C12H12N2O5/c1-18-7-3-4-9(19-2)8(5-7)14-11(16)6-10(15)13-12(14)17/h3-5H,6H2,1-2H3,(H,13,15,17)
• InChIKey: GKPKRZWRSHAXEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01241504
• PubChem SID: 162098895
• PubChem CID: 5350152

CALCULATED PROPERTIES

• Acid pKa: 3.5572307
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6141094
• LogD (pH = 7.4): -2.8248816
• Log P: 0.2952489
• Molar Refractivity: 63.5755 cm^3
• Polarizability: 24.614136 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.423

Product Information

• Purity: 95+%