N-{bicyclo[2.2.1]heptan-2-yl}-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine

• ChemBase ID: 126141
• Molecular Formular: C19H20F3N3
• Molecular Mass: 347.3774096
• Monoisotopic Mass: 347.16093232
• SMILES: C1CC2CC1CC2Nc1nc(C)ncc1c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1ncc(c(n1)NC1CC2CC1CC2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H20F3N3/c1-11-23-10-16(13-4-6-15(7-5-13)19(20,21)22)18(24-11)25-17-9-12-2-3-14(17)8-12/h4-7,10,12,14,17H,2-3,8-9H2,1H3,(H,23,24,25)
• InChIKey: ADHZHPOKTRHZGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{bicyclo[2.2.1]heptan-2-yl}-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
• IUPAC Traditional name: N-{bicyclo[2.2.1]heptan-2-yl}-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
• Synonyms: BHF-177

Database IDs

• CAS Number: 917896-43-6
• PubChem SID: 162220482
• PubChem CID: 68518794
• Chemspider ID: 26286940
• Wikipedia Title: BHF-177

CALCULATED PROPERTIES

• Acid pKa: 19.156384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.099781
• LogD (pH = 7.4): 4.7472754
• Log P: 4.767648
• Molar Refractivity: 92.5951 cm^3
• Polarizability: 34.754936 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true