1-{2-cyclohexyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperazine

• ChemBase ID: 62587
• Molecular Formular: C18H26N4S
• Molecular Mass: 330.49084
• Monoisotopic Mass: 330.18781785
• SMILES: c1(c2c(nc(n1)C1CCCCC1)sc(c2C)C)N1CCNCC1
• Canonical SMILES: Cc1c(C)sc2c1c(nc(n2)C1CCCCC1)N1CCNCC1
• InChI: InChI=1S/C18H26N4S/c1-12-13(2)23-18-15(12)17(22-10-8-19-9-11-22)20-16(21-18)14-6-4-3-5-7-14/h14,19H,3-11H2,1-2H3
• InChIKey: ZCVPSIGPZXWCGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-cyclohexyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperazine
• IUPAC Traditional name: 1-{2-cyclohexyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperazine
• Synonyms: 2-Cyclohexyl-5,6-dimethyl-4-piperazin-1-yl-thieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD21606020
• PubChem SID: 162028326
• PubChem CID: 66509306

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1388986
• LogD (pH = 7.4): 3.8024585
• Log P: 5.1652145
• Molar Refractivity: 97.4366 cm^3
• Polarizability: 37.112682 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false