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

C19H21BrN2O7 — CID 169407046

IUPAC2-amino-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCCCCOc1cc(Br)c(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1OCC
InChIInChI=1S/C19H21BrN2O7/c1-3-5-6-29-12-8-10(20)9(7-11(12)28-4-2)13-14(18(24)25)16(21)22-17(23)15(13)19(26)27/h7-8H,3-6H2,1-2H3,(H,24,25)(H,26,27)(H3,21,22,23)
InChIKeyWNYLTKFIXYAUGZ-UHFFFAOYSA-N
MW469.29 g/mol
LogP3.36
Rot. Bonds9

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

2-amino-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169407046) has the molecular formula C19H21BrN2O7 and a molecular weight of 469.29 g/mol. Its IUPAC name is 2-amino-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169407046
Molecular FormulaC19H21BrN2O7
Molecular Weight469.29 g/mol
Exact Mass468.05
IUPAC Name2-amino-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCCCCOc1cc(Br)c(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1OCC
InChIInChI=1S/C19H21BrN2O7/c1-3-5-6-29-12-8-10(20)9(7-11(12)28-4-2)13-14(18(24)25)16(21)22-17(23)15(13)19(26)27/h7-8H,3-6H2,1-2H3,(H,24,25)(H,26,27)(H3,21,22,23)
InChIKeyWNYLTKFIXYAUGZ-UHFFFAOYSA-N
XLogP3.36
TPSA151.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.29
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(2-bromo-4-butoxy-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407038
2-amino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405383
2-amino-4-[2-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407048
2-amino-4-(2,3-dibromo-5-ethoxy-4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407064
2-amino-4-(2,4-dibromo-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407448
2-amino-4-(5-bromo-2-hexoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405517
2-amino-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395066
2-amino-4-(5-bromo-2-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405782
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-(4-fluoro-3-pentoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405481

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169407046) is 2-amino-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is CCCCOc1cc(Br)c(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1OCC.
What is the InChIKey of 2-amino-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is WNYLTKFIXYAUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O7/c1-3-5-6-29-12-8-10(20)9(7-11(12)28-4-2)13-14(18(24)25)16(21)22-17(23)15(13)19(26)27/h7-8H,3-6H2,1-2H3,(H,24,25)(H,26,27)(H3,21,22,23).
What are the key properties of 2-amino-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 469.29 g/mol, XLogP of 3.36, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169407046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).