4-fluoro-6-methoxy-5-(trifluoromethyl)pyrimidin-2-amine

• ChemBase ID: 94576
• Molecular Formular: C6H5F4N3O
• Molecular Mass: 211.1170128
• Monoisotopic Mass: 211.03687468
• SMILES: n1c(nc(c(c1F)C(F)(F)F)OC)N
• Canonical SMILES: COc1nc(N)nc(c1C(F)(F)F)F
• InChI: InChI=1S/C6H5F4N3O/c1-14-4-2(6(8,9)10)3(7)12-5(11)13-4/h1H3,(H2,11,12,13)
• InChIKey: AXRKVXJOBKXCIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-6-methoxy-5-(trifluoromethyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-fluoro-6-methoxy-5-(trifluoromethyl)pyrimidin-2-amine
• Synonyms: 2-Amino-4-fluoro-6-methoxy-5-(trifluoromethyl)pyrimidine 97%

Database IDs

• MDL Number: MFCD03412176
• PubChem SID: 162081230
• PubChem CID: 15590750

CALCULATED PROPERTIES

• Acid pKa: 15.292426
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7505993
• LogD (pH = 7.4): 1.7508595
• Log P: 1.7508628
• Molar Refractivity: 41.3502 cm^3
• Polarizability: 13.690753 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant