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

C19H21BrN2O6 — CID 169405517

IUPAC2-amino-4-(5-bromo-2-hexoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCCCCCCOc1ccc(Br)cc1-c1c(C(=O)O)c(N)[nH]c(=O)c1C(=O)O
InChIInChI=1S/C19H21BrN2O6/c1-2-3-4-5-8-28-12-7-6-10(20)9-11(12)13-14(18(24)25)16(21)22-17(23)15(13)19(26)27/h6-7,9H,2-5,8H2,1H3,(H,24,25)(H,26,27)(H3,21,22,23)
InChIKeyQQWWQRDZFJWWHV-UHFFFAOYSA-N
MW453.29 g/mol
LogP3.74
Rot. Bonds9

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

2-amino-4-(5-bromo-2-hexoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169405517) has the molecular formula C19H21BrN2O6 and a molecular weight of 453.29 g/mol. Its IUPAC name is 2-amino-4-(5-bromo-2-hexoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-(5-bromo-2-hexoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169405517
Molecular FormulaC19H21BrN2O6
Molecular Weight453.29 g/mol
Exact Mass452.06
IUPAC Name2-amino-4-(5-bromo-2-hexoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCCCCCCOc1ccc(Br)cc1-c1c(C(=O)O)c(N)[nH]c(=O)c1C(=O)O
InChIInChI=1S/C19H21BrN2O6/c1-2-3-4-5-8-28-12-7-6-10(20)9-11(12)13-14(18(24)25)16(21)22-17(23)15(13)19(26)27/h6-7,9H,2-5,8H2,1H3,(H,24,25)(H,26,27)(H3,21,22,23)
InChIKeyQQWWQRDZFJWWHV-UHFFFAOYSA-N
XLogP3.74
TPSA142.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.29
LogP ≤ 53.74
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-(5-bromo-2-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405782
2-amino-4-[5-bromo-2-(cyanomethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405776
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-(4-fluoro-3-pentoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405481
2-amino-4-[2-(hexoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405574
2-amino-4-[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406723
2-amino-4-[5-chloro-2-(3-methylbutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406364
5-bromo-2-nonoxybenzoic acid
CID 43129492
2-amino-4-(2,3-dibromo-5-ethoxy-4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407064
2-amino-4-[2-[2-(dimethylamino)ethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406692
2-amino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405383

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-bromo-2-hexoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-(5-bromo-2-hexoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169405517) is 2-amino-4-(5-bromo-2-hexoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-(5-bromo-2-hexoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-(5-bromo-2-hexoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is CCCCCCOc1ccc(Br)cc1-c1c(C(=O)O)c(N)[nH]c(=O)c1C(=O)O.
What is the InChIKey of 2-amino-4-(5-bromo-2-hexoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is QQWWQRDZFJWWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O6/c1-2-3-4-5-8-28-12-7-6-10(20)9-11(12)13-14(18(24)25)16(21)22-17(23)15(13)19(26)27/h6-7,9H,2-5,8H2,1H3,(H,24,25)(H,26,27)(H3,21,22,23).
What are the key properties of 2-amino-4-(5-bromo-2-hexoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-(5-bromo-2-hexoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 453.29 g/mol, XLogP of 3.74, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-bromo-2-hexoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169405517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).