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

C19H22N2O6 — CID 169405581

IUPAC2-amino-6-oxo-4-[3-(pentoxymethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid
SMILESCCCCCOCc1cccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c1
InChIInChI=1S/C19H22N2O6/c1-2-3-4-8-27-10-11-6-5-7-12(9-11)13-14(18(23)24)16(20)21-17(22)15(13)19(25)26/h5-7,9H,2-4,8,10H2,1H3,(H,23,24)(H,25,26)(H3,20,21,22)
InChIKeyKYXQMYHKQTWAIQ-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.73
Rot. Bonds9

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

2-amino-6-oxo-4-[3-(pentoxymethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169405581) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is 2-amino-6-oxo-4-[3-(pentoxymethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-6-oxo-4-[3-(pentoxymethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169405581
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name2-amino-6-oxo-4-[3-(pentoxymethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid
SMILESCCCCCOCc1cccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c1
InChIInChI=1S/C19H22N2O6/c1-2-3-4-8-27-10-11-6-5-7-12(9-11)13-14(18(23)24)16(20)21-17(22)15(13)19(25)26/h5-7,9H,2-4,8,10H2,1H3,(H,23,24)(H,25,26)(H3,20,21,22)
InChIKeyKYXQMYHKQTWAIQ-UHFFFAOYSA-N
XLogP2.73
TPSA142.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[2-(hexoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405574
2-amino-4-(4-fluoro-3-pentoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405481
2-amino-4-[3-(4-ethylphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405745
2-amino-6-oxo-4-(4-pentylphenyl)-1H-pyridine-3,5-dicarboxylic acid
CID 169406597
2-amino-4-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405672
2-amino-4-[3,4-bis(phenylmethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405035
2-amino-4-[3-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406940
2-amino-4-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406405
2-amino-4-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406396
2-amino-4-[3-(carboxymethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406614
2-amino-6-oxo-4-(4-propylphenyl)-1H-pyridine-3,5-dicarboxylic acid
CID 169405392
2-amino-4-[3-(3-chlorophenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405860

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-oxo-4-[3-(pentoxymethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-6-oxo-4-[3-(pentoxymethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid (CID 169405581) is 2-amino-6-oxo-4-[3-(pentoxymethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-6-oxo-4-[3-(pentoxymethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-6-oxo-4-[3-(pentoxymethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid is CCCCCOCc1cccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c1.
What is the InChIKey of 2-amino-6-oxo-4-[3-(pentoxymethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is KYXQMYHKQTWAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-2-3-4-8-27-10-11-6-5-7-12(9-11)13-14(18(23)24)16(20)21-17(22)15(13)19(25)26/h5-7,9H,2-4,8,10H2,1H3,(H,23,24)(H,25,26)(H3,20,21,22).
What are the key properties of 2-amino-6-oxo-4-[3-(pentoxymethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid?
2-amino-6-oxo-4-[3-(pentoxymethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 374.39 g/mol, XLogP of 2.73, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-oxo-4-[3-(pentoxymethyl)phenyl]-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169405581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).