1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperazine

• ChemBase ID: 74658
• Molecular Formular: C11H14N4S
• Molecular Mass: 234.32066
• Monoisotopic Mass: 234.09391747
• SMILES: s1c2c(ncnc2N2CCNCC2)c(c1)C
• Canonical SMILES: Cc1csc2c1ncnc2N1CCNCC1
• InChI: InChI=1S/C11H14N4S/c1-8-6-16-10-9(8)13-7-14-11(10)15-4-2-12-3-5-15/h6-7,12H,2-5H2,1H3
• InChIKey: MNZBSDAMHRPBLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperazine
• IUPAC Traditional name: 1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperazine
• Synonyms: 7-Methyl-4-(piperazin-1-yl)thieno[3,2-d]pyrimidine

Database IDs

• MDL Number: MFCD01570132
• PubChem SID: 162039577
• PubChem CID: 18526393

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9403344
• LogD (pH = 7.4): 0.6603349
• Log P: 1.991605
• Molar Refractivity: 66.2291 cm^3
• Polarizability: 25.770025 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant