2-amino-4-[3-(6-chloropyridazin-3-yl)oxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C17H11ClN4O6 — CID 169406856

IUPAC2-amino-4-[3-(6-chloropyridazin-3-yl)oxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2cccc(Oc3ccc(Cl)nn3)c2)c1C(=O)O
InChIInChI=1S/C17H11ClN4O6/c18-9-4-5-10(22-21-9)28-8-3-1-2-7(6-8)11-12(16(24)25)14(19)20-15(23)13(11)17(26)27/h1-6H,(H,24,25)(H,26,27)(H3,19,20,23)
InChIKeyUUVFPRCDORGOGB-UHFFFAOYSA-N
MW402.75 g/mol
LogP2.26
Rot. Bonds5

About 2-amino-4-[3-(6-chloropyridazin-3-yl)oxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-[3-(6-chloropyridazin-3-yl)oxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169406856) has the molecular formula C17H11ClN4O6 and a molecular weight of 402.75 g/mol. Its IUPAC name is 2-amino-4-[3-(6-chloropyridazin-3-yl)oxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[3-(6-chloropyridazin-3-yl)oxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169406856
Molecular FormulaC17H11ClN4O6
Molecular Weight402.75 g/mol
Exact Mass402.04
IUPAC Name2-amino-4-[3-(6-chloropyridazin-3-yl)oxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESNc1[nH]c(=O)c(C(=O)O)c(-c2cccc(Oc3ccc(Cl)nn3)c2)c1C(=O)O
InChIInChI=1S/C17H11ClN4O6/c18-9-4-5-10(22-21-9)28-8-3-1-2-7(6-8)11-12(16(24)25)14(19)20-15(23)13(11)17(26)27/h1-6H,(H,24,25)(H,26,27)(H3,19,20,23)
InChIKeyUUVFPRCDORGOGB-UHFFFAOYSA-N
XLogP2.26
TPSA168.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.75
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-(6-chloropyridazin-3-yl)oxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[3-(6-chloropyridazin-3-yl)oxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169406856) is 2-amino-4-[3-(6-chloropyridazin-3-yl)oxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[3-(6-chloropyridazin-3-yl)oxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[3-(6-chloropyridazin-3-yl)oxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is Nc1[nH]c(=O)c(C(=O)O)c(-c2cccc(Oc3ccc(Cl)nn3)c2)c1C(=O)O.
What is the InChIKey of 2-amino-4-[3-(6-chloropyridazin-3-yl)oxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is UUVFPRCDORGOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O6/c18-9-4-5-10(22-21-9)28-8-3-1-2-7(6-8)11-12(16(24)25)14(19)20-15(23)13(11)17(26)27/h1-6H,(H,24,25)(H,26,27)(H3,19,20,23).
What are the key properties of 2-amino-4-[3-(6-chloropyridazin-3-yl)oxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[3-(6-chloropyridazin-3-yl)oxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 402.75 g/mol, XLogP of 2.26, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-(6-chloropyridazin-3-yl)oxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169406856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).