2-amino-4-[2-(hexoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C20H24N2O6 — CID 169405574

IUPAC2-amino-4-[2-(hexoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCCCCCCOCc1ccccc1-c1c(C(=O)O)c(N)[nH]c(=O)c1C(=O)O
InChIInChI=1S/C20H24N2O6/c1-2-3-4-7-10-28-11-12-8-5-6-9-13(12)14-15(19(24)25)17(21)22-18(23)16(14)20(26)27/h5-6,8-9H,2-4,7,10-11H2,1H3,(H,24,25)(H,26,27)(H3,21,22,23)
InChIKeyYHQPGTFXGDOJIV-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.12
Rot. Bonds10

About 2-amino-4-[2-(hexoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-[2-(hexoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169405574) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-amino-4-[2-(hexoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[2-(hexoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169405574
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC Name2-amino-4-[2-(hexoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCCCCCCOCc1ccccc1-c1c(C(=O)O)c(N)[nH]c(=O)c1C(=O)O
InChIInChI=1S/C20H24N2O6/c1-2-3-4-7-10-28-11-12-8-5-6-9-13(12)14-15(19(24)25)17(21)22-18(23)16(14)20(26)27/h5-6,8-9H,2-4,7,10-11H2,1H3,(H,24,25)(H,26,27)(H3,21,22,23)
InChIKeyYHQPGTFXGDOJIV-UHFFFAOYSA-N
XLogP3.12
TPSA142.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-6-oxo-4-[3-(pentoxymethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid
CID 169405581
2-amino-4-[2-[(dibutylamino)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405681
2-amino-4-(5-bromo-2-hexoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405517
2-amino-4-(2-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169404968
2-amino-4-[2-[2-(dimethylamino)ethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406692
2-amino-4-(4-fluoro-3-pentoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405481
2-amino-6-oxo-4-(4-pentylphenyl)-1H-pyridine-3,5-dicarboxylic acid
CID 169406597
2-amino-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407046
2-amino-4-(2-bromo-4-butoxy-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407038
2-amino-4-(2-fluoro-3-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405271
2-amino-6-oxo-4-(2-sulfophenyl)-1H-pyridine-3,5-dicarboxylic acid
CID 169405007
5-[2-(pentoxymethyl)phenyl]-2H-triazole-4-carboxamide
CID 169402571

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(hexoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[2-(hexoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169405574) is 2-amino-4-[2-(hexoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[2-(hexoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[2-(hexoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is CCCCCCOCc1ccccc1-c1c(C(=O)O)c(N)[nH]c(=O)c1C(=O)O.
What is the InChIKey of 2-amino-4-[2-(hexoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is YHQPGTFXGDOJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-2-3-4-7-10-28-11-12-8-5-6-9-13(12)14-15(19(24)25)17(21)22-18(23)16(14)20(26)27/h5-6,8-9H,2-4,7,10-11H2,1H3,(H,24,25)(H,26,27)(H3,21,22,23).
What are the key properties of 2-amino-4-[2-(hexoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[2-(hexoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 388.42 g/mol, XLogP of 3.12, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(hexoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169405574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).