4-(2-aminoethoxy)-6-(4-phenylpiperazin-1-yl)pyrimidine

• ChemBase ID: 114346
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1(N2CCN(CC2)c2ccccc2)cc(ncn1)OCCN
• Canonical SMILES: NCCOc1ncnc(c1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C16H21N5O/c17-6-11-22-16-12-15(18-13-19-16)21-9-7-20(8-10-21)14-4-2-1-3-5-14/h1-5,12-13H,6-11,17H2
• InChIKey: ZIVDNNFMEJKMGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethoxy)-6-(4-phenylpiperazin-1-yl)pyrimidine
• IUPAC Traditional name: 4-(2-aminoethoxy)-6-(4-phenylpiperazin-1-yl)pyrimidine
• Synonyms: (2-{[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxy}ethyl)amine

Database IDs

• MDL Number: MFCD16652729
• PubChem SID: 162099741
• PubChem CID: 45496226

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.85663307
• LogD (pH = 7.4): 0.275773
• Log P: 2.130279
• Molar Refractivity: 88.7395 cm^3
• Polarizability: 32.933598 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.511

Product Information

• Purity: 95+%