5-(2H5)ethyl-5-phenyl-1,3-diazinane-4,6-dione

• ChemBase ID: 176921
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: C1(=O)C(C(=O)NCN1)(c1ccccc1)CC
• Canonical SMILES: CCC1(C(=O)NCNC1=O)c1ccccc1
• InChI: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)
• InChIKey: DQMZLTXERSFNPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(^2H₅)ethyl-5-phenyl-1,3-diazinane-4,6-dione
• IUPAC Traditional name: 5-(^2H₅)ethyl-5-phenyl-1,3-diazinane-4,6-dione
• Synonyms: 5-(Ethyl-d5)dihydro-5-phenyl-4,6(1H,5H)-pyrimidinedione; Liskantin-d5; Mylepsinum-d5; Mysoline-d5; Resimatil-d5; Sertan-d5; Primidone-d5

Database IDs

• CAS Number: 73738-06-4
• PubChem SID: 164232831
• PubChem CID: 12305722

CALCULATED PROPERTIES

• Acid pKa: 11.497226
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1182984
• LogD (pH = 7.4): 1.1182681
• Log P: 1.1182989
• Molar Refractivity: 59.0376 cm^3
• Polarizability: 23.068266 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off White Solid
• Melting Point: 278-280°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - P734002

Anticonvulsant.

REFERENCES

• Bogue, C., et al.: Br. J. Pharmacol., 8, 230 (1953)
• Daley, R.D., Anal. Profiles Drug Subs., 2, 409 (1953)