5-ethyl-5-(4-methylphenyl)-1,3-diazinane-4,6-dione

• ChemBase ID: 104350
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: CCC1(C(=O)NCNC1=O)c1ccc(C)cc1
• Canonical SMILES: CCC1(C(=O)NCNC1=O)c1ccc(cc1)C
• InChI: InChI=1S/C13H16N2O2/c1-3-13(10-6-4-9(2)5-7-10)11(16)14-8-15-12(13)17/h4-7H,3,8H2,1-2H3,(H,14,16)(H,15,17)
• InChIKey: QEZWGNXBAXQVJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-5-(4-methylphenyl)-1,3-diazinane-4,6-dione
• IUPAC Traditional name: 5-ethyl-5-(4-methylphenyl)-1,3-diazinane-4,6-dione
• Synonyms: 5-Ethyl-5-(4-methylphenyl)-hexahydropyrimidine-4,6-dione; 4-METHYLPRIMIDONE

Database IDs

• CAS Number: 59026-32-3
• EC Number: 261-566-4
• PubChem SID: 162091527
• PubChem CID: 100785

CALCULATED PROPERTIES

• Acid pKa: 11.594522
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.63172
• LogD (pH = 7.4): 1.6316956
• Log P: 1.6317202
• Molar Refractivity: 64.0788 cm^3
• Polarizability: 24.829947 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02155643

(5-Ethyl-5-(4-methylphenyl)- hexahydropyrimidine-4,6-dione) Crystalline