3-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 381211
• Molecular Formular: C10H13FN4O2S
• Molecular Mass: 272.2992232
• Monoisotopic Mass: 272.0743249
• SMILES: S1(=O)(=O)CC(C=C1)Nc1nc(c(cn1)F)N(C)C
• Canonical SMILES: CN(c1nc(ncc1F)NC1C=CS(=O)(=O)C1)C
• InChI: InChI=1S/C10H13FN4O2S/c1-15(2)9-8(11)5-12-10(14-9)13-7-3-4-18(16,17)6-7/h3-5,7H,6H2,1-2H3,(H,12,13,14)
• InChIKey: GKPUUUFQEJBLST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: N~2~-(1,1-dioxido-2,3-dihydro-3-thienyl)-5-fluoro-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.58475
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.0046404847
• LogD (pH = 7.4): 0.14051664
• Log P: 0.1427513
• Molar Refractivity: 68.2817 cm^3
• Polarizability: 24.899706 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.1
• LOG S: -0.71
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3