2-[(2,4-dichlorophenyl)amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

• ChemBase ID: 127636
• Molecular Formular: C18H17Cl2F3N4O2
• Molecular Mass: 449.2543896
• Monoisotopic Mass: 448.06806582
• SMILES: C1COCCC1CNC(=O)c1cnc(nc1C(F)(F)F)Nc1ccc(Cl)cc1Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)Nc1ncc(c(n1)C(F)(F)F)C(=O)NCC1CCOCC1
• InChI: InChI=1S/C18H17Cl2F3N4O2/c19-11-1-2-14(13(20)7-11)26-17-25-9-12(15(27-17)18(21,22)23)16(28)24-8-10-3-5-29-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,24,28)(H,25,26,27)
• InChIKey: TWQYWUXBZHPIIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dichlorophenyl)amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-[(2,4-dichlorophenyl)amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
• Synonyms: GW-842,166X; GW-842166X

Database IDs

• CAS Number: 666260-75-9
• PubChem SID: 162221954
• PubChem CID: 10253143
• CHEMBL: 225411
• Chemspider ID: 8428629
• Wikipedia Title: GW-842,166X

CALCULATED PROPERTIES

• Acid pKa: 10.775892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.136335
• LogD (pH = 7.4): 4.1361604
• Log P: 4.1363387
• Molar Refractivity: 103.6344 cm^3
• Polarizability: 38.236687 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Cannabinoid Receptor

Product Information

• Salt Data: Free Base