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1217022-63-3 molecular structure
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N-(2,6-dibromo-4-methoxyphenyl)-4-{2-methylimidazo[1,2-a]pyrimidin-3-yl}-1,3-thiazol-2-amine hydrobromide

ChemBase ID: 313241
Molecular Formular: C17H14Br3N5OS
Molecular Mass: 576.10296
Monoisotopic Mass: 572.84691709
SMILES and InChIs

SMILES:
c1(cc(c(c(c1)Br)Nc1nc(cs1)c1n2c(nc1C)nccc2)Br)OC.Br
Canonical SMILES:
COc1cc(Br)c(c(c1)Br)Nc1scc(n1)c1c(C)nc2n1cccn2.Br
InChI:
InChI=1S/C17H13Br2N5OS.BrH/c1-9-15(24-5-3-4-20-16(24)21-9)13-8-26-17(22-13)23-14-11(18)6-10(25-2)7-12(14)19;/h3-8H,1-2H3,(H,22,23);1H
InChIKey:
UOPFJYYKFDZXSY-UHFFFAOYSA-N

Cite this record

CBID:313241 http://www.chembase.cn/molecule-313241.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2,6-dibromo-4-methoxyphenyl)-4-{2-methylimidazo[1,2-a]pyrimidin-3-yl}-1,3-thiazol-2-amine hydrobromide
IUPAC Traditional name
N-(2,6-dibromo-4-methoxyphenyl)-4-{2-methylimidazo[1,2-a]pyrimidin-3-yl}-1,3-thiazol-2-amine hydrobromide
Synonyms
PTC-209 HBr
CAS Number
1217022-63-3

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S7539 external link Add to cart
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Selleck Chemicals
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.26141  H Acceptors
H Donor LogD (pH = 5.5) 4.0541077 
LogD (pH = 7.4) 4.0544806  Log P 4.0545444 
Molar Refractivity 108.8995 cm3 Polarizability 41.833153 Å3
Polar Surface Area 64.34 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Others expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

REFERENCES

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