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

• ChemBase ID: 288714
• Molecular Formular: C6H6F3N3O
• Molecular Mass: 193.1265496
• Monoisotopic Mass: 193.04629649
• SMILES: Nc1nc(C(F)(F)F)cc(OC)n1
• Canonical SMILES: COc1nc(N)nc(c1)C(F)(F)F
• InChI: InChI=1S/C6H6F3N3O/c1-13-4-2-3(6(7,8)9)11-5(10)12-4/h2H,1H3,(H2,10,11,12)
• InChIKey: UZXBRMTVBHRLIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16097-61-3
• MDL Number: MFCD11870734
• PubChem SID: 180674245
• PubChem CID: 606193

CALCULATED PROPERTIES

• Acid pKa: 15.710492
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5997884
• LogD (pH = 7.4): 1.6000769
• Log P: 1.6000806
• Molar Refractivity: 39.7471 cm^3
• Polarizability: 13.717533 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%