N-[2,2,2-trichloro-1-(2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase ID: 82154
• Molecular Formular: C11H8Cl3N3O3
• Molecular Mass: 336.55852
• Monoisotopic Mass: 334.96312417
• SMILES: n1(C(NC(=O)c2ccco2)C(Cl)(Cl)Cl)c(=O)nccc1
• Canonical SMILES: O=C(c1ccco1)NC(C(Cl)(Cl)Cl)n1cccnc1=O
• InChI: InChI=1S/C11H8Cl3N3O3/c12-11(13,14)9(17-5-2-4-15-10(17)19)16-8(18)7-3-1-6-20-7/h1-6,9H,(H,16,18)
• InChIKey: RDAQINHTPSPHSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2,2,2-trichloro-1-(2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC Traditional name: N-[2,2,2-trichloro-1-(2-oxopyrimidin-1-yl)ethyl]furan-2-carboxamide
• Synonyms: N-{2,2,2-trichloro-1-[2-oxopyrimidin-1(2H)-yl]ethyl}-2-furamide

Database IDs

• MDL Number: MFCD00496814
• PubChem SID: 162069273
• PubChem CID: 2778168

CALCULATED PROPERTIES

• Acid pKa: 12.460307
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4145875
• LogD (pH = 7.4): 1.4145843
• Log P: 1.4145876
• Molar Refractivity: 75.1226 cm^3
• Polarizability: 27.940737 Å^3
• Polar Surface Area: 74.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true