ethyl 8-(4-ethoxyphenyl)-4-oxo-4H,6H,7H,8H-imidazolidino[2,1-c][1,2,4]triazine-3-carboxylate

• ChemBase ID: 115572
• Molecular Formular: C16H18N4O4
• Molecular Mass: 330.33852
• Monoisotopic Mass: 330.13280508
• SMILES: n12c(nnc(c1=O)C(=O)OCC)N(CC2)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)N1CCn2c1nnc(c2=O)C(=O)OCC
• InChI: InChI=1S/C16H18N4O4/c1-3-23-12-7-5-11(6-8-12)19-9-10-20-14(21)13(15(22)24-4-2)17-18-16(19)20/h5-8H,3-4,9-10H2,1-2H3
• InChIKey: XSLGUQUGOGJUBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986655
• PubChem SID: 162100106
• PubChem CID: 44116752

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.109684
• LogD (pH = 7.4): 2.109684
• Log P: 2.109684
• Molar Refractivity: 86.7107 cm^3
• Polarizability: 32.604076 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 6

PROPERTIES

Physical Property

• Partition Coefficient: 1.99453

Product Information

• Purity: 95+%