3-amino-2,5,6-trimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 26508
• Molecular Formular: C9H11N3OS
• Molecular Mass: 209.26814
• Monoisotopic Mass: 209.06228299
• SMILES: c12c(nc(n(c1=O)N)C)sc(c2C)C
• Canonical SMILES: Cc1sc2c(c1C)c(=O)n(c(n2)C)N
• InChI: InChI=1S/C9H11N3OS/c1-4-5(2)14-8-7(4)9(13)12(10)6(3)11-8/h10H2,1-3H3
• InChIKey: SVXIDPWZEHWIRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2,5,6-trimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-amino-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-Amino-2,5,6-trimethylthieno-[2,3-d]pyrimidin-4(3H)-one; 3-Amino-2,5,6-trimethyl-3H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• CAS Number: 80381-63-1
• MDL Number: MFCD00464267
• PubChem SID: 160989815
• PubChem CID: 712167

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5814126
• LogD (pH = 7.4): 1.5826689
• Log P: 1.5826849
• Molar Refractivity: 58.2372 cm^3
• Polarizability: 20.49978 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 1.723

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%