2-methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate

C12H14N4O3S — CID 137499665

IUPAC2-methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate
SMILESCC(C)(CS(=O)(=O)[O-])[n+]1ccc(-c2ncccn2)cn1
InChIInChI=1S/C12H14N4O3S/c1-12(2,9-20(17,18)19)16-7-4-10(8-15-16)11-13-5-3-6-14-11/h3-8H,9H2,1-2H3
InChIKeyORVQTQLSWHOFJE-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.11
Rot. Bonds4

About 2-methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate

2-methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate (PubChem CID 137499665) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate.

Molecular Properties

Compound Name2-methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate
PubChem CID137499665
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name2-methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate
SMILESCC(C)(CS(=O)(=O)[O-])[n+]1ccc(-c2ncccn2)cn1
InChIInChI=1S/C12H14N4O3S/c1-12(2,9-20(17,18)19)16-7-4-10(8-15-16)11-13-5-3-6-14-11/h3-8H,9H2,1-2H3
InChIKeyORVQTQLSWHOFJE-UHFFFAOYSA-N
XLogP0.11
TPSA99.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate?
The IUPAC name of 2-methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate (CID 137499665) is 2-methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate.
What is the SMILES notation for 2-methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate?
The canonical SMILES for 2-methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate is CC(C)(CS(=O)(=O)[O-])[n+]1ccc(-c2ncccn2)cn1.
What is the InChIKey of 2-methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate?
The InChIKey is ORVQTQLSWHOFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-12(2,9-20(17,18)19)16-7-4-10(8-15-16)11-13-5-3-6-14-11/h3-8H,9H2,1-2H3.
What are the key properties of 2-methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate?
2-methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate has a molecular weight of 294.34 g/mol, XLogP of 0.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-1-sulfonate is sourced from PubChem (CID 137499665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).