2-[4-(pyrimidin-2-yl)piperazin-1-yl]pyrimidine

• ChemBase ID: 270814
• Molecular Formular: C12H14N6
• Molecular Mass: 242.27976
• Monoisotopic Mass: 242.12799448
• SMILES: c1(N2CCN(c3ncccn3)CC2)ncccn1
• Canonical SMILES: c1cnc(nc1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C12H14N6/c1-3-13-11(14-4-1)17-7-9-18(10-8-17)12-15-5-2-6-16-12/h1-6H,7-10H2
• InChIKey: CGDIIYVMINKXRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04208147
• PubChem SID: 164326724
• PubChem CID: 3228611

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.3258418
• LogD (pH = 7.4): 1.3300273
• Log P: 1.3300807
• Molar Refractivity: 70.2558 cm^3
• Polarizability: 25.272005 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 0.164

Product Information

• Purity: 95%