1-hydroxy-5-(pentan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 171298
• Molecular Formular: C12H18N2O4
• Molecular Mass: 254.28232
• Monoisotopic Mass: 254.12665707
• SMILES: C1(=O)N(C(=O)C(C(=O)N1)(C(CCC)C)CC=C)O
• Canonical SMILES: CCCC(C1(CC=C)C(=O)NC(=O)N(C1=O)O)C
• InChI: InChI=1S/C12H18N2O4/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14(18)10(12)16/h5,8,18H,2,4,6-7H2,1,3H3,(H,13,15,17)
• InChIKey: TYYWAPULIILYTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-5-(pentan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 1-hydroxy-5-(pentan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione
• Synonyms: 3-Hydroxy-5-(1-methylbutyl)-5-(2-propen-1-yl)-2,4,6(1H,3H,5H)-pyrimidinetrione; N-Hydroxy Secobarbital

Database IDs

• PubChem SID: 164227208
• PubChem CID: 71749338

CALCULATED PROPERTIES

• Acid pKa: 7.2587004
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0231822
• LogD (pH = 7.4): 1.6561357
• Log P: 2.0306501
• Molar Refractivity: 64.4126 cm^3
• Polarizability: 25.05704 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H953475

A metabolite of Secobarbital (S235000). Controlled substance.