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

• ChemBase ID: 113852
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: N1(C(=O)NC(=O)CC1=O)c1cc(c(cc1)C)C
• Canonical SMILES: O=C1CC(=O)N(C(=O)N1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C12H12N2O3/c1-7-3-4-9(5-8(7)2)14-11(16)6-10(15)13-12(14)17/h3-5H,6H2,1-2H3,(H,13,15,17)
• InChIKey: QLOQBGGXORBLIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02193532
• PubChem SID: 162099186
• PubChem CID: 2274982

CALCULATED PROPERTIES

• Acid pKa: 3.6377687
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19648324
• LogD (pH = 7.4): -1.4394495
• Log P: 1.6374342
• Molar Refractivity: 60.7315 cm^3
• Polarizability: 23.012814 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.107

Product Information

• Purity: 95+%