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

• ChemBase ID: 115569
• Molecular Formular: C14H14N4O3
• Molecular Mass: 286.28596
• Monoisotopic Mass: 286.10659033
• SMILES: n12c(nnc(c1=O)C(=O)OCC)N(CC2)c1ccccc1
• Canonical SMILES: CCOC(=O)c1nnc2n(c1=O)CCN2c1ccccc1
• InChI: InChI=1S/C14H14N4O3/c1-2-21-13(20)11-12(19)18-9-8-17(14(18)16-15-11)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
• InChIKey: HXGCZLLXFXHDNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986652
• PubChem SID: 162100391
• PubChem CID: 44116750

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9105473
• LogD (pH = 7.4): 1.9105473
• Log P: 1.9105473
• Molar Refractivity: 75.4989 cm^3
• Polarizability: 28.228903 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.69753

Product Information

• Purity: 95+%