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

• ChemBase ID: 113848
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: C1(=O)N(C(=O)CC(=O)N1)c1ccc(cc1)C
• Canonical SMILES: O=C1CC(=O)N(C(=O)N1)c1ccc(cc1)C
• InChI: InChI=1S/C11H10N2O3/c1-7-2-4-8(5-3-7)13-10(15)6-9(14)12-11(13)16/h2-5H,6H2,1H3,(H,12,14,16)
• InChIKey: WLGYFVCNEFNYKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
• Synonyms: 1-p-Tolyl-pyrimidine-2,4,6-trione

Database IDs

• CAS Number: 16348-04-2
• MDL Number: MFCD00815752
• PubChem SID: 162100141
• PubChem CID: 2244546

CALCULATED PROPERTIES

• Acid pKa: 3.6662812
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6829807
• LogD (pH = 7.4): -1.9365023
• Log P: 1.1240128
• Molar Refractivity: 55.6903 cm^3
• Polarizability: 21.257433 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.774

Product Information

• Purity: 95+%