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

• ChemBase ID: 247254
• Molecular Formular: C7H7N3OS
• Molecular Mass: 181.21498
• Monoisotopic Mass: 181.03098286
• SMILES: c12c(nc(n(c1=O)N)C)scc2
• Canonical SMILES: Nn1c(C)nc2c(c1=O)ccs2
• InChI: InChI=1S/C7H7N3OS/c1-4-9-6-5(2-3-12-6)7(11)10(4)8/h2-3H,8H2,1H3
• InChIKey: GXLARADPXGNYDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00770876
• PubChem SID: 164303164
• PubChem CID: 4962022

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42104134
• LogD (pH = 7.4): 0.42337292
• Log P: 0.42340273
• Molar Refractivity: 48.1397 cm^3
• Polarizability: 17.00411 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 0.775

Product Information

• Purity: 95%