5-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3-methyl-1,2-oxazole

C13H12BrClN4O — CID 79302970

IUPAC5-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3-methyl-1,2-oxazole
SMILESCc1cc(Cn2c(CCCl)nc3cc(Br)cnc32)on1
InChIInChI=1S/C13H12BrClN4O/c1-8-4-10(20-18-8)7-19-12(2-3-15)17-11-5-9(14)6-16-13(11)19/h4-6H,2-3,7H2,1H3
InChIKeyTYPWUKLXCMDYKO-UHFFFAOYSA-N
MW355.62 g/mol
LogP3.32
Rot. Bonds4

About 5-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3-methyl-1,2-oxazole

5-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3-methyl-1,2-oxazole (PubChem CID 79302970) has the molecular formula C13H12BrClN4O and a molecular weight of 355.62 g/mol. Its IUPAC name is 5-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3-methyl-1,2-oxazole
PubChem CID79302970
Molecular FormulaC13H12BrClN4O
Molecular Weight355.62 g/mol
Exact Mass353.99
IUPAC Name5-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3-methyl-1,2-oxazole
SMILESCc1cc(Cn2c(CCCl)nc3cc(Br)cnc32)on1
InChIInChI=1S/C13H12BrClN4O/c1-8-4-10(20-18-8)7-19-12(2-3-15)17-11-5-9(14)6-16-13(11)19/h4-6H,2-3,7H2,1H3
InChIKeyTYPWUKLXCMDYKO-UHFFFAOYSA-N
XLogP3.32
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.62
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-(2-chloroethyl)-3-[(2-methylpyrazol-3-yl)methyl]imidazo[4,5-b]pyridine
CID 79302336
6-bromo-2-(2-chloroethyl)-3-(2-methylpropyl)imidazo[4,5-b]pyridine
CID 79302094
6-bromo-2-(2-chloroethyl)-3-(3-methyl-2-propan-2-ylbutyl)imidazo[4,5-b]pyridine
CID 102906922
6-bromo-2-(2-chloroethyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]imidazo[4,5-b]pyridine
CID 106303086
6-bromo-2-(2-chloroethyl)-3-[2-(2-methylpyrazol-3-yl)ethyl]imidazo[4,5-b]pyridine
CID 103008938
ethyl 2-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]acetate
CID 79302535
5-[[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]-3-methyl-1,2-oxazole
CID 81135755
N-[2-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-N-methylpropan-2-amine
CID 79302404
3-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-N,N-diethylpropan-1-amine
CID 79280592
3-[(3-bromophenyl)methyl]-2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridine
CID 79279280
6-bromo-2-(2-chloroethyl)-3-(3-ethoxypropyl)imidazo[4,5-b]pyridine
CID 79302095
4-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3H-1,3-thiazol-2-one
CID 106382634

Frequently Asked Questions

What is the IUPAC name of 5-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3-methyl-1,2-oxazole (CID 79302970) is 5-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3-methyl-1,2-oxazole is Cc1cc(Cn2c(CCCl)nc3cc(Br)cnc32)on1.
What is the InChIKey of 5-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3-methyl-1,2-oxazole?
The InChIKey is TYPWUKLXCMDYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN4O/c1-8-4-10(20-18-8)7-19-12(2-3-15)17-11-5-9(14)6-16-13(11)19/h4-6H,2-3,7H2,1H3.
What are the key properties of 5-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3-methyl-1,2-oxazole?
5-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3-methyl-1,2-oxazole has a molecular weight of 355.62 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 79302970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).