4-(benzyloxy)-5-bromo-2-(4-methylpiperazin-1-yl)pyrimidine

• ChemBase ID: 296372
• Molecular Formular: C16H19BrN4O
• Molecular Mass: 363.25226
• Monoisotopic Mass: 362.07422325
• SMILES: CN1CCN(CC1)c1ncc(c(n1)OCc1ccccc1)Br
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)OCc1ccccc1)Br
• InChI: InChI=1S/C16H19BrN4O/c1-20-7-9-21(10-8-20)16-18-11-14(17)15(19-16)22-12-13-5-3-2-4-6-13/h2-6,11H,7-10,12H2,1H3
• InChIKey: FBCSAWNCWAURAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-5-bromo-2-(4-methylpiperazin-1-yl)pyrimidine
• IUPAC Traditional name: 4-(benzyloxy)-5-bromo-2-(4-methylpiperazin-1-yl)pyrimidine
• Synonyms: 4-Benzyloxy-5-bromo-2-(4-methyl-1-piperazinyl)pyrimidine; 4-苄氧基-5-溴-2-(4-甲基-1-哌嗪)嘧啶

Database IDs

• CAS Number: 885952-24-9
• MDL Number: MFCD06798241
• PubChem SID: 180681903
• PubChem CID: 42552979

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.985846
• LogD (pH = 7.4): 3.429513
• Log P: 3.6136968
• Molar Refractivity: 92.1591 cm^3
• Polarizability: 34.559566 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-64°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%