2-(1-chloroethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase ID: 252901
• Molecular Formular: C10H12ClN3S
• Molecular Mass: 241.74038
• Monoisotopic Mass: 241.04404608
• SMILES: c12c(c(nc(n1)C(Cl)C)N)c(c(s2)C)C
• Canonical SMILES: CC(c1nc(N)c2c(n1)sc(c2C)C)Cl
• InChI: InChI=1S/C10H12ClN3S/c1-4-6(3)15-10-7(4)8(12)13-9(14-10)5(2)11/h5H,1-3H3,(H2,12,13,14)
• InChIKey: STFXLAYTLXETOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-chloroethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-(1-chloroethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• Synonyms: 2-(1-chloroethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

Database IDs

• MDL Number: MFCD08691222
• PubChem SID: 164308811
• PubChem CID: 16227498

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.887318
• LogD (pH = 7.4): 3.8884583
• Log P: 3.8884728
• Molar Refractivity: 64.9979 cm^3
• Polarizability: 24.237045 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.52

Product Information

• Purity: 95%