N-{2,2,2-trichloro-1-[(pyrimidin-2-yl)amino]ethyl}benzamide

• ChemBase ID: 80315
• Molecular Formular: C13H11Cl3N4O
• Molecular Mass: 345.61164
• Monoisotopic Mass: 343.99984403
• SMILES: N(c1ncccn1)C(NC(=O)c1ccccc1)C(Cl)(Cl)Cl
• Canonical SMILES: O=C(c1ccccc1)NC(C(Cl)(Cl)Cl)Nc1ncccn1
• InChI: InChI=1S/C13H11Cl3N4O/c14-13(15,16)11(20-12-17-7-4-8-18-12)19-10(21)9-5-2-1-3-6-9/h1-8,11H,(H,19,21)(H,17,18,20)
• InChIKey: UCYUQQNACZGDNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2,2,2-trichloro-1-[(pyrimidin-2-yl)amino]ethyl}benzamide
• IUPAC Traditional name: N-[2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]benzamide
• Synonyms: N1-[2,2,2-trichloro-1-(2-pyrimidinylamino)ethyl]benzamide

Database IDs

• MDL Number: MFCD00496773
• PubChem SID: 162067435
• PubChem CID: 2776007

CALCULATED PROPERTIES

• Acid pKa: 10.24588
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9762502
• LogD (pH = 7.4): 2.9777396
• Log P: 2.978371
• Molar Refractivity: 85.6183 cm^3
• Polarizability: 31.449106 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true