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

• ChemBase ID: 168367
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: C1(=O)NC(=O)NC(=O)C1(CC)c1ccc(cc1)OCC
• Canonical SMILES: CCC1(C(=O)NC(=O)NC1=O)c1ccc(cc1)OCC
• InChI: InChI=1S/C14H16N2O4/c1-3-14(11(17)15-13(19)16-12(14)18)9-5-7-10(8-6-9)20-4-2/h5-8H,3-4H2,1-2H3,(H2,15,16,17,18,19)
• InChIKey: NIEZSPZJJAAUKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-ethoxyphenyl)-5-(^2H₅)ethyl-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-(4-ethoxyphenyl)-5-(^2H₅)ethyl-1,3-diazinane-2,4,6-trione
• Synonyms: 5-(4-Ethoxyphenyl)-5-ethyl-2,4,6(1H,3H,5H)-pyrimidinetrione-d5; 5-(4-Ethoxyphenyl)-5-(ethyl-d5)barbituric Acid

Database IDs

• CAS Number: 1189662-98-3
• PubChem SID: 162262499
• PubChem CID: 45039174

CALCULATED PROPERTIES

• Acid pKa: 8.136713
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6044769
• LogD (pH = 7.4): 1.5332571
• Log P: 1.6054668
• Molar Refractivity: 70.9581 cm^3
• Polarizability: 27.55066 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Pale-Brown Solid

DETAILS

Toronto Research Chemicals - E892702

Labelled 5-(4-Ethoxyphenyl)-5-ethylbarbituric acid is a 5,5-disubstituted Barbituric acid (B118650). All of the Barbituric acid derivatives which have been reported to have pronounced hypnotic activity are disubstituted in the 5-position.