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

C12H14N4O3S — CID 137499813

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

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

2-methyl-1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonate (PubChem CID 137499813) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-methyl-1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonate.

Molecular Properties

Compound Name2-methyl-1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonate
PubChem CID137499813
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name2-methyl-1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonate
SMILESCC(C)(C[n+]1ccc(-c2ncccn2)cn1)S(=O)(=O)[O-]
InChIInChI=1S/C12H14N4O3S/c1-12(2,20(17,18)19)9-16-7-4-10(8-15-16)11-13-5-3-6-14-11/h3-8H,9H2,1-2H3
InChIKeyAGDPSZONHRLUSZ-UHFFFAOYSA-N
XLogP0.15
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 ≤ 50.15
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-1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonate?
The IUPAC name of 2-methyl-1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonate (CID 137499813) is 2-methyl-1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonate.
What is the SMILES notation for 2-methyl-1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonate?
The canonical SMILES for 2-methyl-1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonate is CC(C)(C[n+]1ccc(-c2ncccn2)cn1)S(=O)(=O)[O-].
What is the InChIKey of 2-methyl-1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonate?
The InChIKey is AGDPSZONHRLUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-12(2,20(17,18)19)9-16-7-4-10(8-15-16)11-13-5-3-6-14-11/h3-8H,9H2,1-2H3.
What are the key properties of 2-methyl-1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonate?
2-methyl-1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonate has a molecular weight of 294.34 g/mol, XLogP of 0.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)propane-2-sulfonate is sourced from PubChem (CID 137499813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).