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

• ChemBase ID: 115571
• Molecular Formular: C14H13FN4O3
• Molecular Mass: 304.2764232
• Monoisotopic Mass: 304.09716852
• SMILES: n12c(nnc(c1=O)C(=O)OCC)N(CC2)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)c1nnc2n(c1=O)CCN2c1ccc(cc1)F
• InChI: InChI=1S/C14H13FN4O3/c1-2-22-13(21)11-12(20)19-8-7-18(14(19)17-16-11)10-5-3-9(15)4-6-10/h3-6H,2,7-8H2,1H3
• InChIKey: FPJNCJBYUKTFBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986654
• PubChem SID: 162100482
• PubChem CID: 44116751

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0532491
• LogD (pH = 7.4): 2.0532491
• Log P: 2.0532491
• Molar Refractivity: 75.7153 cm^3
• Polarizability: 27.992483 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.85053

Product Information

• Purity: 95+%