5-butyl-5-ethyl-1-hydroxy-1,3-diazinane-2,4,6-trione

• ChemBase ID: 163426
• Molecular Formular: C10H16N2O4
• Molecular Mass: 228.24504
• Monoisotopic Mass: 228.111007
• SMILES: C1(C(=O)NC(=O)N(C1=O)O)(CCCC)CC
• Canonical SMILES: CCCCC1(CC)C(=O)NC(=O)N(C1=O)O
• InChI: InChI=1S/C10H16N2O4/c1-3-5-6-10(4-2)7(13)11-9(15)12(16)8(10)14/h16H,3-6H2,1-2H3,(H,11,13,15)
• InChIKey: XTYFQEJEVVILMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-5-ethyl-1-hydroxy-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-butyl-5-ethyl-1-hydroxy-1,3-diazinane-2,4,6-trione
• Synonyms: 5-Butyl-5-ethyl-1-hydroxy-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-Butyl-5-ethyl-1-hydroxy Barbituric Acid

Database IDs

• CAS Number: 860450-41-5
• PubChem SID: 162257561
• PubChem CID: 71314431

CALCULATED PROPERTIES

• Acid pKa: 7.2606506
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5956155
• LogD (pH = 7.4): 1.2296509
• Log P: 1.6030505
• Molar Refractivity: 55.2189 cm^3
• Polarizability: 21.662151 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B691780

A related compound of Barbituric Acid (B118650).