3-{[(4-chloro-6-methylpyrimidin-2-yl)amino]methylidene}-1,1,1-trifluoropentane-2,4-dione

• ChemBase ID: 95887
• Molecular Formular: C11H9ClF3N3O2
• Molecular Mass: 307.6562696
• Monoisotopic Mass: 307.03353888
• SMILES: n1c(nc(cc1Cl)C)N/C=C(/C(=O)C(F)(F)F)\C(=O)C
• Canonical SMILES: Cc1nc(N/C=C(/C(=O)C(F)(F)F)\C(=O)C)nc(c1)Cl
• InChI: InChI=1S/C11H9ClF3N3O2/c1-5-3-8(12)18-10(17-5)16-4-7(6(2)19)9(20)11(13,14)15/h3-4H,1-2H3,(H,16,17,18)
• InChIKey: HCPDZQTWTWHVEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-chloro-6-methylpyrimidin-2-yl)amino]methylidene}-1,1,1-trifluoropentane-2,4-dione
• IUPAC Traditional name: 3-{[(4-chloro-6-methylpyrimidin-2-yl)amino]methylidene}-1,1,1-trifluoropentane-2,4-dione
• Synonyms: 3-{[(4-chloro-6-methylpyrimidin-2-yl)amino]methylene}-1,1,1-trifluoropentane-2,4-dione

Database IDs

• MDL Number: MFCD01763861
• PubChem SID: 162082536
• PubChem CID: 2780586

CALCULATED PROPERTIES

• Acid pKa: 9.589384
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4656026
• LogD (pH = 7.4): 2.4638555
• Log P: 2.4665272
• Molar Refractivity: 68.5142 cm^3
• Polarizability: 23.991426 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true