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

• ChemBase ID: 114347
• Molecular Formular: C13H21N5
• Molecular Mass: 247.33934
• Monoisotopic Mass: 247.1796957
• SMILES: c1(cc(N2CCCCC2)ncn1)N1CCNCC1
• Canonical SMILES: C1CCN(CC1)c1ncnc(c1)N1CCNCC1
• InChI: InChI=1S/C13H21N5/c1-2-6-17(7-3-1)12-10-13(16-11-15-12)18-8-4-14-5-9-18/h10-11,14H,1-9H2
• InChIKey: OWEMOAFNBCGPTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16629367
• PubChem SID: 162099394
• PubChem CID: 45496227

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2204764
• LogD (pH = 7.4): 0.33373055
• Log P: 1.769176
• Molar Refractivity: 75.1039 cm^3
• Polarizability: 27.450472 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.438

Product Information

• Purity: 95+%