N-[2,2,2-trichloro-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-1-yl)ethyl]benzamide

• ChemBase ID: 80313
• Molecular Formular: C14H12Cl3N3O2
• Molecular Mass: 360.62298
• Monoisotopic Mass: 358.99950968
• SMILES: n1(C(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c(=O)cc(nc1)C
• Canonical SMILES: Cc1ncn(c(=O)c1)C(C(Cl)(Cl)Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C14H12Cl3N3O2/c1-9-7-11(21)20(8-18-9)13(14(15,16)17)19-12(22)10-5-3-2-4-6-10/h2-8,13H,1H3,(H,19,22)
• InChIKey: MMZJOKITLIJYJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2,2,2-trichloro-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-1-yl)ethyl]benzamide
• IUPAC Traditional name: N-[2,2,2-trichloro-1-(4-methyl-6-oxopyrimidin-1-yl)ethyl]benzamide
• Synonyms: N1-[2,2,2-trichloro-1-(4-methyl-6-oxo-1,6-dihydro-1-pyrimidinyl)ethyl]benzamide

Database IDs

• MDL Number: MFCD00520086
• PubChem SID: 162067433
• PubChem CID: 2776004

CALCULATED PROPERTIES

• Acid pKa: 14.8453455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6450353
• LogD (pH = 7.4): 2.6450374
• Log P: 2.6450374
• Molar Refractivity: 88.3312 cm^3
• Polarizability: 32.700104 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true