N-(2,2,2-trichloro-1-{[2-(propan-2-yl)pyrimidin-4-yl]oxy}ethyl)benzamide

• ChemBase ID: 82152
• Molecular Formular: C16H16Cl3N3O2
• Molecular Mass: 388.67614
• Monoisotopic Mass: 387.03080981
• SMILES: n1c(ccnc1C(C)C)OC(NC(=O)c1ccccc1)C(Cl)(Cl)Cl
• Canonical SMILES: O=C(c1ccccc1)NC(C(Cl)(Cl)Cl)Oc1ccnc(n1)C(C)C
• InChI: InChI=1S/C16H16Cl3N3O2/c1-10(2)13-20-9-8-12(21-13)24-15(16(17,18)19)22-14(23)11-6-4-3-5-7-11/h3-10,15H,1-2H3,(H,22,23)
• InChIKey: QLJSEOCOMGOYDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2,2-trichloro-1-{[2-(propan-2-yl)pyrimidin-4-yl]oxy}ethyl)benzamide
• IUPAC Traditional name: N-{2,2,2-trichloro-1-[(2-isopropylpyrimidin-4-yl)oxy]ethyl}benzamide
• Synonyms: N-{2,2,2-trichloro-1-[(2-isopropylpyrimidin-4-yl)oxy]ethyl}benzamide

Database IDs

• MDL Number: MFCD01312655
• PubChem SID: 162069271
• PubChem CID: 2778165

CALCULATED PROPERTIES

• Acid pKa: 14.57747
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.8640876
• LogD (pH = 7.4): 4.868113
• Log P: 4.8681645
• Molar Refractivity: 96.081 cm^3
• Polarizability: 36.413292 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true