tert-butyl 2-{[4-(2-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-2-yl]amino}acetate

• ChemBase ID: 163427
• Molecular Formular: C19H20FN3O2S
• Molecular Mass: 373.4444032
• Monoisotopic Mass: 373.12602612
• SMILES: c1c(sc2c1c(nc(n2)NCC(=O)OC(C)(C)C)c1ccccc1F)C
• Canonical SMILES: O=C(OC(C)(C)C)CNc1nc2sc(cc2c(n1)c1ccccc1F)C
• InChI: InChI=1S/C19H20FN3O2S/c1-11-9-13-16(12-7-5-6-8-14(12)20)22-18(23-17(13)26-11)21-10-15(24)25-19(2,3)4/h5-9H,10H2,1-4H3,(H,21,22,23)
• InChIKey: XNKVZPQFQCXPED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-{[4-(2-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-2-yl]amino}acetate
• IUPAC Traditional name: tert-butyl 2-{[4-(2-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-2-yl]amino}acetate
• Synonyms: N-[4-(2-Fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-2-yl]glycine 1,1-Dimethylethyl Ester; tert-Butyl 2-[4-(2-Fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-2-ylamino]acetate

Database IDs

• CAS Number: 1076199-69-3
• PubChem SID: 162257562
• PubChem CID: 29975326

CALCULATED PROPERTIES

• Acid pKa: 15.974681
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9442616
• LogD (pH = 7.4): 4.944262
• Log P: 4.944262
• Molar Refractivity: 100.851 cm^3
• Polarizability: 39.37538 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - B691790

Thieno[2,3-d]pyrimidine derivative.