8-(4-methylphenyl)-2H,3H,4H,6H,7H,8H-imidazolidino[2,1-c][1,2,4]triazine-3,4-dione

• ChemBase ID: 115568
• Molecular Formular: C12H12N4O2
• Molecular Mass: 244.24928
• Monoisotopic Mass: 244.09602564
• SMILES: n12c(n[nH]c(=O)c1=O)N(CC2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCn2c1n[nH]c(=O)c2=O
• InChI: InChI=1S/C12H12N4O2/c1-8-2-4-9(5-3-8)15-6-7-16-11(18)10(17)13-14-12(15)16/h2-5H,6-7H2,1H3,(H,13,17)
• InChIKey: FLHCWVXDKYDBLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-methylphenyl)-2H,3H,4H,6H,7H,8H-imidazolidino[2,1-c][1,2,4]triazine-3,4-dione
• IUPAC Traditional name: 8-(4-methylphenyl)-2H,6H,7H-imidazolidino[2,1-c][1,2,4]triazine-3,4-dione
• Synonyms: 8-(4-methylphenyl)-2,6,7,8-tetrahydroimidazo[2,1-c][1,2,4]triazine-3,4-dione

Database IDs

• MDL Number: MFCD11986651
• PubChem SID: 162101449
• PubChem CID: 11436484

CALCULATED PROPERTIES

• Acid pKa: 6.4155235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1648625
• LogD (pH = 7.4): 0.503665
• Log P: 1.2086762
• Molar Refractivity: 65.4415 cm^3
• Polarizability: 24.170362 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.96153

Product Information

• Purity: 95+%