5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 229967
• Molecular Formular: C8H9N3S
• Molecular Mass: 179.24216
• Monoisotopic Mass: 179.0517183
• SMILES: c12c(c(c(s1)C)C)c(ncn2)N
• Canonical SMILES: Cc1sc2c(c1C)c(N)ncn2
• InChI: InChI=1S/C8H9N3S/c1-4-5(2)12-8-6(4)7(9)10-3-11-8/h3H,1-2H3,(H2,9,10,11)
• InChIKey: DJXOGZDFPCBFPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• Synonyms: 5,6-dimethylthieno[2,3-d]pyrimidin-4-amine; 5,6-Dimethyl-thieno[2,3-d]pyrimidin-4-ylamine

Database IDs

• CAS Number: 4994-89-2
• MDL Number: MFCD00464490
• PubChem SID: 164285877
• PubChem CID: 290232

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2059062
• LogD (pH = 7.4): 2.2178812
• Log P: 2.2180362
• Molar Refractivity: 51.1264 cm^3
• Polarizability: 18.711576 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 - 259°C
• Hydrophobicity(logP): 1.841

Product Information

• Purity: 95%