2,4-bis(benzyloxy)-5-bromopyrimidine

• ChemBase ID: 66851
• Molecular Formular: C18H15BrN2O2
• Molecular Mass: 371.2279
• Monoisotopic Mass: 370.03168973
• SMILES: c1(nc(c(cn1)Br)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: Brc1cnc(nc1OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C18H15BrN2O2/c19-16-11-20-18(23-13-15-9-5-2-6-10-15)21-17(16)22-12-14-7-3-1-4-8-14/h1-11H,12-13H2
• InChIKey: QMPWETJGPVPWGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-bis(benzyloxy)-5-bromopyrimidine
• IUPAC Traditional name: 2,4-bis(benzyloxy)-5-bromopyrimidine
• Synonyms: 5-Bromo-2,4-di(benzyloxy)pyrimidine; 2,4-Bis(benzyloxy)-5-bromopyrimidine

Database IDs

• CAS Number: 41244-53-5
• MDL Number: MFCD00267932
• PubChem SID: 162032587
• PubChem CID: 256039

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.2253084
• LogD (pH = 7.4): 5.225335
• Log P: 5.225335
• Molar Refractivity: 92.7562 cm^3
• Polarizability: 35.503063 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%