3-amino-6-ethyl-2-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 26504
• Molecular Formular: C9H11N3OS
• Molecular Mass: 209.26814
• Monoisotopic Mass: 209.06228299
• SMILES: c12c(nc(n(c1=O)N)C)sc(c2)CC
• Canonical SMILES: CCc1sc2c(c1)c(=O)n(c(n2)C)N
• InChI: InChI=1S/C9H11N3OS/c1-3-6-4-7-8(14-6)11-5(2)12(10)9(7)13/h4H,3,10H2,1-2H3
• InChIKey: KIATWTCBALKJAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6-ethyl-2-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-amino-6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-Amino-6-ethyl-2-methylthieno-[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD00296899
• PubChem SID: 160989811
• PubChem CID: 5105690

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5120509
• LogD (pH = 7.4): 1.5138098
• Log P: 1.5138322
• Molar Refractivity: 57.72 cm^3
• Polarizability: 20.579967 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false