2-(3-methyl-4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid

C11H13N4O3S+ — CID 137499855

IUPAC2-(3-methyl-4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid
SMILESCc1n[n+](CCS(=O)(=O)O)ccc1-c1ncccn1
InChIInChI=1S/C11H12N4O3S/c1-9-10(11-12-4-2-5-13-11)3-6-15(14-9)7-8-19(16,17)18/h2-6H,7-8H2,1H3/p+1
InChIKeyUIYQYJRWPKXISE-UHFFFAOYSA-O
MW281.32 g/mol
LogP0.02
Rot. Bonds4

About 2-(3-methyl-4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid

2-(3-methyl-4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid (PubChem CID 137499855) has the molecular formula C11H13N4O3S+ and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-(3-methyl-4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(3-methyl-4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid
PubChem CID137499855
Molecular FormulaC11H13N4O3S+
Molecular Weight281.32 g/mol
Exact Mass281.07
IUPAC Name2-(3-methyl-4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid
SMILESCc1n[n+](CCS(=O)(=O)O)ccc1-c1ncccn1
InChIInChI=1S/C11H12N4O3S/c1-9-10(11-12-4-2-5-13-11)3-6-15(14-9)7-8-19(16,17)18/h2-6H,7-8H2,1H3/p+1
InChIKeyUIYQYJRWPKXISE-UHFFFAOYSA-O
XLogP0.02
TPSA96.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(8-acetamidocinnolin-2-ium-2-yl)ethanesulfonic acid
CID 152740502
2-[4-(6-methylpyridazin-3-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid
CID 154679158
3-(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)propane-1-sulfonic acid
CID 146613900
2-(4-quinoxalin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid
CID 154673316
2-[4-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid
CID 139555438
2-[4-(1,2-oxazol-5-yl)pyridazin-1-ium-1-yl]ethanesulfonic acid
CID 139554994
2-[4-(4-methylpyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate
CID 142529956
4-(4-methylpyridin-1-ium-1-yl)butane-1-sulfonic acid
CID 13169114
2-(2-methylsulfanylpyridin-1-ium-1-yl)ethanesulfonic acid
CID 19826817
ethane;3-ethyl-2-methylpyridine
CID 143071594
2-methyl-1H-imidazole;propane-1-sulfonic acid
CID 174610339
2-ethylpyridine;methanesulfonic acid
CID 86038816

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid?
The IUPAC name of 2-(3-methyl-4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid (CID 137499855) is 2-(3-methyl-4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(3-methyl-4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid?
The canonical SMILES for 2-(3-methyl-4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid is Cc1n[n+](CCS(=O)(=O)O)ccc1-c1ncccn1.
What is the InChIKey of 2-(3-methyl-4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid?
The InChIKey is UIYQYJRWPKXISE-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12N4O3S/c1-9-10(11-12-4-2-5-13-11)3-6-15(14-9)7-8-19(16,17)18/h2-6H,7-8H2,1H3/p+1.
What are the key properties of 2-(3-methyl-4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid?
2-(3-methyl-4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid has a molecular weight of 281.32 g/mol, XLogP of 0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethanesulfonic acid is sourced from PubChem (CID 137499855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).