4-(6-methoxynaphthalen-2-yl)-6-(trifluoromethyl)pyrimidin-2-amine

• ChemBase ID: 101642
• Molecular Formular: C16H12F3N3O
• Molecular Mass: 319.2811896
• Monoisotopic Mass: 319.09324668
• SMILES: C(c1nc(nc(c1)c1cc2c(cc(cc2)OC)cc1)N)(F)(F)F
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1nc(N)nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H12F3N3O/c1-23-12-5-4-9-6-11(3-2-10(9)7-12)13-8-14(16(17,18)19)22-15(20)21-13/h2-8H,1H3,(H2,20,21,22)
• InChIKey: OENCLTFLEDNALC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-methoxynaphthalen-2-yl)-6-(trifluoromethyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(6-methoxynaphthalen-2-yl)-6-(trifluoromethyl)pyrimidin-2-amine
• Synonyms: 4-(6-methoxy-2-naphthyl)-6-(trifluoromethyl)pyrimidin-2-amine

Database IDs

• CAS Number: 519056-66-7
• MDL Number: MFCD01764008
• PubChem SID: 162087600
• PubChem CID: 2823344

CALCULATED PROPERTIES

• Acid pKa: 16.063852
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0278115
• LogD (pH = 7.4): 4.028171
• Log P: 4.0281754
• Molar Refractivity: 80.648 cm^3
• Polarizability: 31.570114 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%