4-chloro-2-(4-ethoxy-3-methoxyphenyl)-6-methyl-5-(2-methylbutyl)thieno[2,3-d]pyrimidine

• ChemBase ID: 242525
• Molecular Formular: C21H25ClN2O2S
• Molecular Mass: 404.9534
• Monoisotopic Mass: 404.13252673
• SMILES: c12c(nc(nc2Cl)c2cc(c(cc2)OCC)OC)sc(c1CC(CC)C)C
• Canonical SMILES: CCOc1ccc(cc1OC)c1nc(Cl)c2c(n1)sc(c2CC(CC)C)C
• InChI: InChI=1S/C21H25ClN2O2S/c1-6-12(3)10-15-13(4)27-21-18(15)19(22)23-20(24-21)14-8-9-16(26-7-2)17(11-14)25-5/h8-9,11-12H,6-7,10H2,1-5H3
• InChIKey: KHZYOKOAXKIQQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(4-ethoxy-3-methoxyphenyl)-6-methyl-5-(2-methylbutyl)thieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-2-(4-ethoxy-3-methoxyphenyl)-6-methyl-5-(2-methylbutyl)thieno[2,3-d]pyrimidine
• Synonyms: 4-Chloro-2-(4-ethoxy-3-methoxy-phenyl)-6-methyl-5-(2-methyl-butyl)-thieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD06660737
• PubChem SID: 164298435
• PubChem CID: 4961654

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.168324
• LogD (pH = 7.4): 7.168326
• Log P: 7.168326
• Molar Refractivity: 123.4163 cm^3
• Polarizability: 44.035168 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.93

Product Information

• Purity: 95%