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

• ChemBase ID: 115565
• Molecular Formular: C12H12N4O3
• Molecular Mass: 260.24868
• Monoisotopic Mass: 260.09094026
• SMILES: n12c(n[nH]c(=O)c1=O)N(CC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCn2c1n[nH]c(=O)c2=O
• InChI: InChI=1S/C12H12N4O3/c1-19-9-4-2-8(3-5-9)15-6-7-16-11(18)10(17)13-14-12(15)16/h2-5H,6-7H2,1H3,(H,13,17)
• InChIKey: NYPJHNCSQQPCJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986648
• PubChem SID: 162100343
• PubChem CID: 11149621

CALCULATED PROPERTIES

• Acid pKa: 6.4155245
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.49376997
• LogD (pH = 7.4): -0.16742744
• Log P: 0.53758353
• Molar Refractivity: 66.8635 cm^3
• Polarizability: 24.964684 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.61953

Product Information

• Purity: 95+%