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

• ChemBase ID: 115570
• Molecular Formular: C15H16N4O4
• Molecular Mass: 316.31194
• Monoisotopic Mass: 316.11715501
• SMILES: n12c(nnc(c1=O)C(=O)OCC)N(CC2)c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)c1nnc2n(c1=O)CCN2c1ccc(cc1)OC
• InChI: InChI=1S/C15H16N4O4/c1-3-23-14(21)12-13(20)19-9-8-18(15(19)17-16-12)10-4-6-11(22-2)7-5-10/h4-7H,3,8-9H2,1-2H3
• InChIKey: BTUBCOSAVKMXTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986653
• PubChem SID: 162101487
• PubChem CID: 11507951

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.752876
• LogD (pH = 7.4): 1.752876
• Log P: 1.752876
• Molar Refractivity: 81.9621 cm^3
• Polarizability: 30.776203 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.65353

Product Information

• Purity: 95+%