4-(4-methylpiperidin-1-yl)-6-(piperazin-1-yl)pyrimidine

• ChemBase ID: 114449
• Molecular Formular: C14H23N5
• Molecular Mass: 261.36592
• Monoisotopic Mass: 261.19534576
• SMILES: c1(cc(N2CCNCC2)ncn1)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)c1ncnc(c1)N1CCNCC1
• InChI: InChI=1S/C14H23N5/c1-12-2-6-18(7-3-12)13-10-14(17-11-16-13)19-8-4-15-5-9-19/h10-12,15H,2-9H2,1H3
• InChIKey: XHWUYFZOALIEHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperidin-1-yl)-6-(piperazin-1-yl)pyrimidine
• IUPAC Traditional name: 4-(4-methylpiperidin-1-yl)-6-(piperazin-1-yl)pyrimidine
• Synonyms: 4-(4-methylpiperidin-1-yl)-6-piperazin-1-ylpyrimidine

Database IDs

• MDL Number: MFCD16652786
• PubChem SID: 162099621
• PubChem CID: 45496281

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -1.9333004
• LogD (pH = 7.4): 0.6207742
• Log P: 2.056195
• Molar Refractivity: 79.6525 cm^3
• Polarizability: 29.29164 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5

PROPERTIES

Physical Property

• Partition Coefficient: 0.796

Product Information

• Purity: 95+%