[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate

C17H17BrN2O3 — CID 55417430

IUPAC[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
SMILESCc1cccc(C)c1NC(=O)C(C)OC(=O)c1cncc(Br)c1
InChIInChI=1S/C17H17BrN2O3/c1-10-5-4-6-11(2)15(10)20-16(21)12(3)23-17(22)13-7-14(18)9-19-8-13/h4-9,12H,1-3H3,(H,20,21)
InChIKeyPLLKRIFJSHRXIW-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.64
Rot. Bonds4

About [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate

[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate (PubChem CID 55417430) has the molecular formula C17H17BrN2O3 and a molecular weight of 377.24 g/mol. Its IUPAC name is [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
PubChem CID55417430
Molecular FormulaC17H17BrN2O3
Molecular Weight377.24 g/mol
Exact Mass376.04
IUPAC Name[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
SMILESCc1cccc(C)c1NC(=O)C(C)OC(=O)c1cncc(Br)c1
InChIInChI=1S/C17H17BrN2O3/c1-10-5-4-6-11(2)15(10)20-16(21)12(3)23-17(22)13-7-14(18)9-19-8-13/h4-9,12H,1-3H3,(H,20,21)
InChIKeyPLLKRIFJSHRXIW-UHFFFAOYSA-N
XLogP3.64
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2606025
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
CID 8871469
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 46619586
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
CID 46629624
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
CID 16522991
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-bromobenzoate
CID 7478049
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 18169674
[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7709084
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974758
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549996
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate
CID 55497357
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 40812442

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate (CID 55417430) is [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate is Cc1cccc(C)c1NC(=O)C(C)OC(=O)c1cncc(Br)c1.
What is the InChIKey of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate?
The InChIKey is PLLKRIFJSHRXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3/c1-10-5-4-6-11(2)15(10)20-16(21)12(3)23-17(22)13-7-14(18)9-19-8-13/h4-9,12H,1-3H3,(H,20,21).
What are the key properties of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate?
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate has a molecular weight of 377.24 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 55417430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).