1-{5-methylthieno[2,3-d]pyrimidin-4-yl}piperazine

• ChemBase ID: 74659
• Molecular Formular: C11H14N4S
• Molecular Mass: 234.32066
• Monoisotopic Mass: 234.09391747
• SMILES: s1c2c(c(ncn2)N2CCNCC2)c(c1)C
• Canonical SMILES: Cc1csc2c1c(ncn2)N1CCNCC1
• InChI: InChI=1S/C11H14N4S/c1-8-6-16-11-9(8)10(13-7-14-11)15-4-2-12-3-5-15/h6-7,12H,2-5H2,1H3
• InChIKey: BNBQFFKHNHLIKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-methylthieno[2,3-d]pyrimidin-4-yl}piperazine
• IUPAC Traditional name: 1-{5-methylthieno[2,3-d]pyrimidin-4-yl}piperazine
• Synonyms: 5-Methyl-4-piperazinothieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD03408001
• PubChem SID: 162039578
• PubChem CID: 18526394

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.97455484
• LogD (pH = 7.4): 0.6172914
• Log P: 1.9732168
• Molar Refractivity: 66.5537 cm^3
• Polarizability: 25.112911 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true