3-amino-5-(3,4-dimethoxyphenyl)-2-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 232161
• Molecular Formular: C15H15N3O3S
• Molecular Mass: 317.3629
• Monoisotopic Mass: 317.08341236
• SMILES: c12c(nc(n(c1=O)N)C)scc2c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1csc2c1c(=O)n(c(n2)C)N
• InChI: InChI=1S/C15H15N3O3S/c1-8-17-14-13(15(19)18(8)16)10(7-22-14)9-4-5-11(20-2)12(6-9)21-3/h4-7H,16H2,1-3H3
• InChIKey: HICGSCACMHBXPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-(3,4-dimethoxyphenyl)-2-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-amino-5-(3,4-dimethoxyphenyl)-2-methylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-Amino-5-(3,4-dimethoxy-phenyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD01917482
• PubChem SID: 164288071
• PubChem CID: 727638

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7546589
• LogD (pH = 7.4): 1.7552776
• Log P: 1.7552856
• Molar Refractivity: 86.2023 cm^3
• Polarizability: 32.92135 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.335

Product Information

• Purity: 95%