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

C18H19BrN2O7 — CID 169407038

IUPAC2-amino-4-(2-bromo-4-butoxy-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCCCCOc1cc(Br)c(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1OC
InChIInChI=1S/C18H19BrN2O7/c1-3-4-5-28-11-7-9(19)8(6-10(11)27-2)12-13(17(23)24)15(20)21-16(22)14(12)18(25)26/h6-7H,3-5H2,1-2H3,(H,23,24)(H,25,26)(H3,20,21,22)
InChIKeyNDJBVEYRWSJVPX-UHFFFAOYSA-N
MW455.26 g/mol
LogP2.97
Rot. Bonds8

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

2-amino-4-(2-bromo-4-butoxy-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169407038) has the molecular formula C18H19BrN2O7 and a molecular weight of 455.26 g/mol. Its IUPAC name is 2-amino-4-(2-bromo-4-butoxy-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-(2-bromo-4-butoxy-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169407038
Molecular FormulaC18H19BrN2O7
Molecular Weight455.26 g/mol
Exact Mass454.04
IUPAC Name2-amino-4-(2-bromo-4-butoxy-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCCCCOc1cc(Br)c(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1OC
InChIInChI=1S/C18H19BrN2O7/c1-3-4-5-28-11-7-9(19)8(6-10(11)27-2)12-13(17(23)24)15(20)21-16(22)14(12)18(25)26/h6-7H,3-5H2,1-2H3,(H,23,24)(H,25,26)(H3,20,21,22)
InChIKeyNDJBVEYRWSJVPX-UHFFFAOYSA-N
XLogP2.97
TPSA151.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.26
LogP ≤ 52.97
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-ethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407046
2-amino-4-(2,4-dibromo-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407448
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-hexoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405517
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-(5-bromo-2-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405782
2-amino-4-(2-bromo-3-chloro-4-hydroxy-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406484
2-amino-4-(3-methoxy-2-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405460
2-amino-4-(4-fluoro-3-pentoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405481
2-amino-4-(2-bromo-4-butoxy-5-ethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395066
2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-5-bromo-2-methoxyphenoxy]ethyl acetate
CID 169395184

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-bromo-4-butoxy-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-(2-bromo-4-butoxy-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169407038) is 2-amino-4-(2-bromo-4-butoxy-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-(2-bromo-4-butoxy-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-(2-bromo-4-butoxy-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is CCCCOc1cc(Br)c(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)cc1OC.
What is the InChIKey of 2-amino-4-(2-bromo-4-butoxy-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is NDJBVEYRWSJVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O7/c1-3-4-5-28-11-7-9(19)8(6-10(11)27-2)12-13(17(23)24)15(20)21-16(22)14(12)18(25)26/h6-7H,3-5H2,1-2H3,(H,23,24)(H,25,26)(H3,20,21,22).
What are the key properties of 2-amino-4-(2-bromo-4-butoxy-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-(2-bromo-4-butoxy-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 455.26 g/mol, XLogP of 2.97, 8 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-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169407038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).