1,3-diethyl-1,3-diazinane-2,4,6-trione

• ChemBase ID: 82184
• Molecular Formular: C8H12N2O3
• Molecular Mass: 184.19248
• Monoisotopic Mass: 184.08479225
• SMILES: N1(C(=O)N(C(=O)CC1=O)CC)CC
• Canonical SMILES: CCN1C(=O)CC(=O)N(C1=O)CC
• InChI: InChI=1S/C8H12N2O3/c1-3-9-6(11)5-7(12)10(4-2)8(9)13/h3-5H2,1-2H3
• InChIKey: XUCMDLYIYOXEBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 1,3-diethyl-1,3-diazinane-2,4,6-trione
• Synonyms: 1,3-diethylpyrimidine-2,4,6(1H,3H,5H)-trione

Database IDs

• MDL Number: MFCD01570259
• PubChem SID: 162069303
• PubChem CID: 122889

CALCULATED PROPERTIES

• Acid pKa: 3.8496044
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.757552
• LogD (pH = 7.4): -3.1388974
• Log P: -0.11007505
• Molar Refractivity: 45.2654 cm^3
• Polarizability: 17.337637 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true