N-[2,2,2-trichloro-1-(4-oxo-1,2,3,4-tetrahydropyrimidin-2-yl)ethyl]benzamide

• ChemBase ID: 82155
• Molecular Formular: C13H12Cl3N3O2
• Molecular Mass: 348.61228
• Monoisotopic Mass: 346.99950968
• SMILES: N1C(C(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)NC=CC1=O
• Canonical SMILES: O=C1C=CNC(N1)C(C(Cl)(Cl)Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C13H12Cl3N3O2/c14-13(15,16)10(11-17-7-6-9(20)18-11)19-12(21)8-4-2-1-3-5-8/h1-7,10-11,17H,(H,18,20)(H,19,21)
• InChIKey: KNHIOYRLOJIHEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2,2,2-trichloro-1-(4-oxo-1,2,3,4-tetrahydropyrimidin-2-yl)ethyl]benzamide
• IUPAC Traditional name: N-[2,2,2-trichloro-1-(4-oxo-2,3-dihydro-1H-pyrimidin-2-yl)ethyl]benzamide
• Synonyms: N-[2,2,2-trichloro-1-(4-oxo-1,2,3,4-tetrahydropyrimidin-2-yl)ethyl]benzamide

Database IDs

• MDL Number: MFCD01312656
• PubChem SID: 162069274
• PubChem CID: 2778170

CALCULATED PROPERTIES

• Acid pKa: 9.809154
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8199402
• LogD (pH = 7.4): 1.8184843
• Log P: 1.8199812
• Molar Refractivity: 82.8775 cm^3
• Polarizability: 31.287518 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true