2-amino-4-[2-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C17H14BrN3O7 — CID 169407048

IUPAC2-amino-4-[2-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCCOc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c(Br)cc1OCC#N
InChIInChI=1S/C17H14BrN3O7/c1-2-27-9-5-7(8(18)6-10(9)28-4-3-19)11-12(16(23)24)14(20)21-15(22)13(11)17(25)26/h5-6H,2,4H2,1H3,(H,23,24)(H,25,26)(H3,20,21,22)
InChIKeyCLTYWEUIUDREAR-UHFFFAOYSA-N
MW452.22 g/mol
LogP2.08
Rot. Bonds7

About 2-amino-4-[2-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-[2-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169407048) has the molecular formula C17H14BrN3O7 and a molecular weight of 452.22 g/mol. Its IUPAC name is 2-amino-4-[2-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[2-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169407048
Molecular FormulaC17H14BrN3O7
Molecular Weight452.22 g/mol
Exact Mass451.00
IUPAC Name2-amino-4-[2-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCCOc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c(Br)cc1OCC#N
InChIInChI=1S/C17H14BrN3O7/c1-2-27-9-5-7(8(18)6-10(9)28-4-3-19)11-12(16(23)24)14(20)21-15(22)13(11)17(25)26/h5-6H,2,4H2,1H3,(H,23,24)(H,25,26)(H3,20,21,22)
InChIKeyCLTYWEUIUDREAR-UHFFFAOYSA-N
XLogP2.08
TPSA175.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.22
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-amino-4-[2-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid with MolForge

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Related Compounds

2-amino-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407046
2-amino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405383
2-amino-4-[5-bromo-2-(cyanomethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405776
2-amino-4-(2,3-dibromo-5-ethoxy-4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407064
2-amino-4-(2-bromo-4-butoxy-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407038
2-amino-4-(2,4-dibromo-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407448
2-amino-4-[2-(cyanomethoxy)-5-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406608
2-amino-4-(2-ethoxy-4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405540
2-amino-4-(2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406525
2-amino-4-(3-ethoxy-2-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405078
2-amino-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395066
2-amino-4-(2-bromo-5-fluoro-4-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407921

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[2-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169407048) is 2-amino-4-[2-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[2-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[2-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is CCOc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c(Br)cc1OCC#N.
What is the InChIKey of 2-amino-4-[2-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is CLTYWEUIUDREAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O7/c1-2-27-9-5-7(8(18)6-10(9)28-4-3-19)11-12(16(23)24)14(20)21-15(22)13(11)17(25)26/h5-6H,2,4H2,1H3,(H,23,24)(H,25,26)(H3,20,21,22).
What are the key properties of 2-amino-4-[2-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[2-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 452.22 g/mol, XLogP of 2.08, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169407048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).