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885952-25-0 molecular structure
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N-benzyl-4-(benzyloxy)-5-bromopyrimidin-2-amine

ChemBase ID: 296448
Molecular Formular: C18H16BrN3O
Molecular Mass: 370.24314
Monoisotopic Mass: 369.04767415
SMILES and InChIs

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

Cite this record

CBID:296448 http://www.chembase.cn/molecule-296448.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
885952-25-0
MDL Number
MFCD06798242
PubChem SID
180681979
PubChem CID
42553027

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 42553027 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.202741  H Acceptors
H Donor LogD (pH = 5.5) 4.848173 
LogD (pH = 7.4) 4.855688  Log P 4.855785 
Molar Refractivity 96.4868 cm3 Polarizability 35.940884 Å3
Polar Surface Area 47.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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