1-methyl-5-(prop-2-en-1-yl)-5-(propan-2-yl)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 126270
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: O=C1NC(=O)N(C)C(=O)C1(C(C)C)CC=C
• Canonical SMILES: C=CCC1(C(C)C)C(=O)NC(=O)N(C1=O)C
• InChI: InChI=1S/C11H16N2O3/c1-5-6-11(7(2)3)8(14)12-10(16)13(4)9(11)15/h5,7H,1,6H2,2-4H3,(H,12,14,16)
• InChIKey: AXJXURWWUFZZKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(prop-2-en-1-yl)-5-(propan-2-yl)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: enallylpropymal
• Synonyms: Enallylpropymal; Enallylpropymal; Bucolome; Paramidine; Bucolome

Database IDs

• CAS Number: 841-73-6; 1861-21-8
• PubChem SID: 162220609
• PubChem CID: 95636; 2461
• CHEBI ID: 31314
• Chemspider ID: 2367
• Unique Ingredient Identifier: 9T08RAL174
• Wikipedia Title: Enallylpropymal; Bucolome

CALCULATED PROPERTIES

• Acid pKa: 8.7411585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3681244
• LogD (pH = 7.4): 1.3492361
• Log P: 1.3683707
• Molar Refractivity: 58.3427 cm^3
• Polarizability: 22.561075 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true