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

• ChemBase ID: 252055
• Molecular Formular: C9H10ClN3S
• Molecular Mass: 227.7138
• Monoisotopic Mass: 227.02839602
• SMILES: c12c(sc(c2C)C)nc(nc1N)CCl
• Canonical SMILES: ClCc1nc(N)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C9H10ClN3S/c1-4-5(2)14-9-7(4)8(11)12-6(3-10)13-9/h3H2,1-2H3,(H2,11,12,13)
• InChIKey: JBYRXDIWCGCYCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-(chloromethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• Synonyms: 2-(chloromethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

Database IDs

• MDL Number: MFCD07762675
• PubChem SID: 164307965
• PubChem CID: 9115252

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3625636
• LogD (pH = 7.4): 3.3639593
• Log P: 3.363977
• Molar Refractivity: 60.504 cm^3
• Polarizability: 22.404247 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.99

Product Information

• Purity: 95%