5-butyl-5-(2H5)ethyl-1,3-diazinane-2,4,6-trione

• ChemBase ID: 163139
• Molecular Formular: C10H16N2O3
• Molecular Mass: 212.24564
• Monoisotopic Mass: 212.11609238
• SMILES: C1(C(=O)NC(=O)NC1=O)(CCCC)CC
• Canonical SMILES: CCCCC1(CC)C(=O)NC(=O)NC1=O
• InChI: InChI=1S/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)
• InChIKey: STDBAQMTJLUMFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-5-(^2H₅)ethyl-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-butyl-5-(^2H₅)ethyl-1,3-diazinane-2,4,6-trione
• Synonyms: 5-Butyl-5-(ethyl-d5)-2,4,6(1H,3H,5H)-pyrimidinetrione; Butethal-d5; 5-Butyl-5-(ethyl-d5)barbituric Acid; 5-(Ethyl-d5)-5-butylbarbituric Acid; 5-n-Butyl-5-(ethyl-d5)barbituric Acid; Budorm-d5; Butobarbitural-d5; Butobarbitone-d5; Etoval-d5; Hyperbutal-d5; Longanoct-d5; Monodorm-d5; NSC 229336-d5; Neonal-d5; Sonerile-d5; Soneryl-d5; Butobarbital-d5

Database IDs

• PubChem SID: 162257274
• PubChem CID: 71314330

CALCULATED PROPERTIES

• Acid pKa: 8.48475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6057878
• LogD (pH = 7.4): 1.5723026
• Log P: 1.6062322
• Molar Refractivity: 53.4543 cm^3
• Polarizability: 20.98239 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B690107

Labelled Butobarbital, a barbiturate derivative that is used as a hypnotic agent with sedative and anticonvulsant properties. Butobarbital is a Controlled Substance.

REFERENCES

• Sitsen, J.M.A. et al.: Pharmac. Week., 109, 1 (1974)
• Adams, R.G.: Psychopharmacologia, 40, 185 (1974)