methyl[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)methyl]amine

• ChemBase ID: 76033
• Molecular Formular: C13H18N4S
• Molecular Mass: 262.37382
• Monoisotopic Mass: 262.1252176
• SMILES: s1c2c(ncnc2N2CCC(CC2)CNC)cc1
• Canonical SMILES: CNCC1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C13H18N4S/c1-14-8-10-2-5-17(6-3-10)13-12-11(4-7-18-12)15-9-16-13/h4,7,9-10,14H,2-3,5-6,8H2,1H3
• InChIKey: WDLUKYARQVQMCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)methyl]amine
• IUPAC Traditional name: methyl[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)methyl]amine
• Synonyms: N-methyl-(1-thieno[3,2-d]pyrimidin-4-ylpiperid-4-yl)methylamine; N-Methyl-(1-thieno[3,2-d]pyrimidin-4-ylpiperid-4-yl)methylamine; 4-{4-[(Methylamino)methyl]piperidin-1-yl}thieno[3,2-d]pyrimidine 97%

Database IDs

• CAS Number: 921939-04-0
• MDL Number: MFCD09817541
• PubChem SID: 162040951
• PubChem CID: 24229712

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1258457
• LogD (pH = 7.4): -0.8334464
• Log P: 2.118471
• Molar Refractivity: 75.4069 cm^3
• Polarizability: 29.540428 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%