thieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 41667
• Molecular Formular: C6H5N3S
• Molecular Mass: 151.189
• Monoisotopic Mass: 151.02041818
• SMILES: c12c(ncnc1N)scc2
• Canonical SMILES: Nc1ncnc2c1ccs2
• InChI: InChI=1S/C6H5N3S/c7-5-4-1-2-10-6(4)9-3-8-5/h1-3H,(H2,7,8,9)
• InChIKey: DYTQGJLVGDSCLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: thieno[2,3-d]pyrimidin-4-amine
• Synonyms: Thieno[2,3-d]pyrimidin-4-ylamine; 4-Aminothieno[2,3-d]pyrimidine

Database IDs

• CAS Number: 14080-56-9
• MDL Number: MFCD01316189
• PubChem SID: 162046430
• PubChem CID: 4269486

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0388399
• LogD (pH = 7.4): 1.0584971
• Log P: 1.0587538
• Molar Refractivity: 41.0289 cm^3
• Polarizability: 15.201593 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236 °C; 234-236°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%