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

• ChemBase ID: 232676
• Molecular Formular: C13H11N3OS
• Molecular Mass: 257.31094
• Monoisotopic Mass: 257.06228299
• SMILES: c12c(=O)n(cnc1scc2c1ccc(cc1)C)N
• Canonical SMILES: Cc1ccc(cc1)c1csc2c1c(=O)n(cn2)N
• InChI: InChI=1S/C13H11N3OS/c1-8-2-4-9(5-3-8)10-6-18-12-11(10)13(17)16(14)7-15-12/h2-7H,14H2,1H3
• InChIKey: VVSKDXYXODKZSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-(4-methylphenyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-amino-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-amino-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD00703884
• PubChem SID: 164288586
• PubChem CID: 853238

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.5348535
• LogD (pH = 7.4): 2.5353446
• Log P: 2.5353508
• Molar Refractivity: 73.8266 cm^3
• Polarizability: 27.792461 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.463

Product Information

• Purity: 95%