2-amino-4-(3,4-diethoxy-5-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C17H17IN2O7 — CID 169406589

IUPAC2-amino-4-(3,4-diethoxy-5-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCCOc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc(I)c1OCC
InChIInChI=1S/C17H17IN2O7/c1-3-26-9-6-7(5-8(18)13(9)27-4-2)10-11(16(22)23)14(19)20-15(21)12(10)17(24)25/h5-6H,3-4H2,1-2H3,(H,22,23)(H,24,25)(H3,19,20,21)
InChIKeyRJXCGXVIWWYYJE-UHFFFAOYSA-N
MW488.23 g/mol
LogP2.42
Rot. Bonds7

About 2-amino-4-(3,4-diethoxy-5-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-(3,4-diethoxy-5-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169406589) has the molecular formula C17H17IN2O7 and a molecular weight of 488.23 g/mol. Its IUPAC name is 2-amino-4-(3,4-diethoxy-5-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-(3,4-diethoxy-5-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169406589
Molecular FormulaC17H17IN2O7
Molecular Weight488.23 g/mol
Exact Mass488.01
IUPAC Name2-amino-4-(3,4-diethoxy-5-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCCOc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc(I)c1OCC
InChIInChI=1S/C17H17IN2O7/c1-3-26-9-6-7(5-8(18)13(9)27-4-2)10-11(16(22)23)14(19)20-15(21)12(10)17(24)25/h5-6H,3-4H2,1-2H3,(H,22,23)(H,24,25)(H3,19,20,21)
InChIKeyRJXCGXVIWWYYJE-UHFFFAOYSA-N
XLogP2.42
TPSA151.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.23
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406165
2-amino-4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406428
2-amino-4-(4-iodo-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407868
2-amino-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406832
2-amino-4-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405990
2-amino-4-[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407000
2-amino-4-(2,3-dibromo-5-ethoxy-4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407064
2-amino-4-[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406781
2-amino-4-(2-ethoxy-4-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405540
2-amino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405383
2-amino-4-(4-fluoro-3-pentoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405481
2-amino-4-(2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406525

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,4-diethoxy-5-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-(3,4-diethoxy-5-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169406589) is 2-amino-4-(3,4-diethoxy-5-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-(3,4-diethoxy-5-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-(3,4-diethoxy-5-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is CCOc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc(I)c1OCC.
What is the InChIKey of 2-amino-4-(3,4-diethoxy-5-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is RJXCGXVIWWYYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IN2O7/c1-3-26-9-6-7(5-8(18)13(9)27-4-2)10-11(16(22)23)14(19)20-15(21)12(10)17(24)25/h5-6H,3-4H2,1-2H3,(H,22,23)(H,24,25)(H3,19,20,21).
What are the key properties of 2-amino-4-(3,4-diethoxy-5-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-(3,4-diethoxy-5-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 488.23 g/mol, XLogP of 2.42, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,4-diethoxy-5-iodophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169406589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).