4-[4-(pyrimidin-2-yl)piperazin-1-yl]butan-1-amine

• ChemBase ID: 270626
• Molecular Formular: C12H21N5
• Molecular Mass: 235.32864
• Monoisotopic Mass: 235.1796957
• SMILES: c1(N2CCN(CC2)CCCCN)ncccn1
• Canonical SMILES: NCCCCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C12H21N5/c13-4-1-2-7-16-8-10-17(11-9-16)12-14-5-3-6-15-12/h3,5-6H,1-2,4,7-11,13H2
• InChIKey: YDQAUSHJSHIVAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(pyrimidin-2-yl)piperazin-1-yl]butan-1-amine
• IUPAC Traditional name: 4-[4-(pyrimidin-2-yl)piperazin-1-yl]butan-1-amine
• Synonyms: 4-[4-(pyrimidin-2-yl)piperazin-1-yl]butan-1-amine

Database IDs

• MDL Number: MFCD00209912
• PubChem SID: 164326536
• PubChem CID: 12840705

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.014606
• LogD (pH = 7.4): -2.8311934
• Log P: 0.46402353
• Molar Refractivity: 70.6068 cm^3
• Polarizability: 26.73425 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.146

Product Information

• Purity: 95%