6-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase ID: 42553
• Molecular Formular: C13H11ClF3N5
• Molecular Mass: 329.7081496
• Monoisotopic Mass: 329.06550772
• SMILES: N1(c2ncc(cc2Cl)C(F)(F)F)Cc2c(nc(nc2)N)CC1
• Canonical SMILES: Nc1ncc2c(n1)CCN(C2)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C13H11ClF3N5/c14-9-3-8(13(15,16)17)5-19-11(9)22-2-1-10-7(6-22)4-20-12(18)21-10/h3-5H,1-2,6H2,(H2,18,20,21)
• InChIKey: FJFXKJLCRHRVIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC Traditional name: 6-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• Synonyms: 2-Amino-6-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine; 6-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

Database IDs

• MDL Number: MFCD00202227
• PubChem SID: 162047316
• PubChem CID: 2773911

CALCULATED PROPERTIES

• Acid pKa: 16.71223
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.645421
• LogD (pH = 7.4): 2.6603107
• Log P: 2.6605027
• Molar Refractivity: 78.0768 cm^3
• Polarizability: 27.424994 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202 °C; 200-202°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%