N-benzyl-4-(benzyloxy)-5-bromopyrimidin-2-amine

• ChemBase ID: 296448
• Molecular Formular: C18H16BrN3O
• Molecular Mass: 370.24314
• Monoisotopic Mass: 369.04767415
• SMILES: c1ccc(cc1)CNc1ncc(c(n1)OCc1ccccc1)Br
• Canonical SMILES: Brc1cnc(nc1OCc1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C18H16BrN3O/c19-16-12-21-18(20-11-14-7-3-1-4-8-14)22-17(16)23-13-15-9-5-2-6-10-15/h1-10,12H,11,13H2,(H,20,21,22)
• InChIKey: OWAQGZVVTHQXOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-(benzyloxy)-5-bromopyrimidin-2-amine
• IUPAC Traditional name: N-benzyl-4-(benzyloxy)-5-bromopyrimidin-2-amine
• Synonyms: N-Benzyl-4-benzyloxy-5-bromo-2-pyrimidinamine; 2-Benzylamino-4-benzyloxy-5-bromopyrimidine; 2-苄基氨-4-苄氧基-5-溴嘧啶

Database IDs

• CAS Number: 885952-25-0
• MDL Number: MFCD06798242
• PubChem SID: 180681979
• PubChem CID: 42553027

CALCULATED PROPERTIES

• Acid pKa: 14.202741
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.848173
• LogD (pH = 7.4): 4.855688
• Log P: 4.855785
• Molar Refractivity: 96.4868 cm^3
• Polarizability: 35.940884 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

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%