5-(benzyloxy)-2-(piperazin-1-yl)pyrimidine

• ChemBase ID: 161876
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: c1c(cnc(n1)N1CCNCC1)OCc1ccccc1
• Canonical SMILES: N1CCN(CC1)c1ncc(cn1)OCc1ccccc1
• InChI: InChI=1S/C15H18N4O/c1-2-4-13(5-3-1)12-20-14-10-17-15(18-11-14)19-8-6-16-7-9-19/h1-5,10-11,16H,6-9,12H2
• InChIKey: NGCDQKNRWBVNTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-2-(piperazin-1-yl)pyrimidine
• IUPAC Traditional name: 5-(benzyloxy)-2-(piperazin-1-yl)pyrimidine
• Synonyms: 5-(Phenylmethoxy)-2-(1-piperazinyl)-pyrimidine; 5-Benzyloxy-2-(1-piperazinyl)pyrimidine

Database IDs

• CAS Number: 87789-61-5
• PubChem SID: 162256011
• PubChem CID: 2802901

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -1.0588257
• LogD (pH = 7.4): 0.5393456
• Log P: 1.8674388
• Molar Refractivity: 78.9281 cm^3
• Polarizability: 29.951237 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B287750

Intermediate used in the preparation of CNS agents.