[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-bromopyridine-3-carboxylate

C17H17BrN2O6 — CID 2605916

IUPAC[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-bromopyridine-3-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2cncc(Br)c2)cc(OC)c1OC
InChIInChI=1S/C17H17BrN2O6/c1-23-13-5-12(6-14(24-2)16(13)25-3)20-15(21)9-26-17(22)10-4-11(18)8-19-7-10/h4-8H,9H2,1-3H3,(H,20,21)
InChIKeyYPDJMATWDFZZDR-UHFFFAOYSA-N
MW425.24 g/mol
LogP2.67
Rot. Bonds7

About [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-bromopyridine-3-carboxylate

[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-bromopyridine-3-carboxylate (PubChem CID 2605916) has the molecular formula C17H17BrN2O6 and a molecular weight of 425.24 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-bromopyridine-3-carboxylate
PubChem CID2605916
Molecular FormulaC17H17BrN2O6
Molecular Weight425.24 g/mol
Exact Mass424.03
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-bromopyridine-3-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2cncc(Br)c2)cc(OC)c1OC
InChIInChI=1S/C17H17BrN2O6/c1-23-13-5-12(6-14(24-2)16(13)25-3)20-15(21)9-26-17(22)10-4-11(18)8-19-7-10/h4-8H,9H2,1-3H3,(H,20,21)
InChIKeyYPDJMATWDFZZDR-UHFFFAOYSA-N
XLogP2.67
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.24
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-bromo-N-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide
CID 1267701
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2616368
[2-(4-iodoanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 3255943
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2346813
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 4801727
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] acetate
CID 1252029
[2-(2,6-dimethylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2606025
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] furan-3-carboxylate
CID 46649127
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16525997
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2629648
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 3502658
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-methylpyrazine-2-carboxylate
CID 2498004

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-bromopyridine-3-carboxylate (CID 2605916) is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-bromopyridine-3-carboxylate is COc1cc(NC(=O)COC(=O)c2cncc(Br)c2)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is YPDJMATWDFZZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O6/c1-23-13-5-12(6-14(24-2)16(13)25-3)20-15(21)9-26-17(22)10-4-11(18)8-19-7-10/h4-8H,9H2,1-3H3,(H,20,21).
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-bromopyridine-3-carboxylate?
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 425.24 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 2605916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).