Methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate

C₁₁H₁₄N₅O₃S+ — CID 152916691

About Methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate

Methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate (PubChem CID 152916691) has the molecular formula C₁₁H₁₄N₅O₃S+ and a molecular weight of 296.33 g/mol. Its IUPAC name is methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate.

Molecular Properties

• Compound Name: Methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate
• PubChem CID: 152916691
• Molecular Formula: C₁₁H₁₄N₅O₃S+
• Molecular Weight: 296.33 g/mol
• Exact Mass: 296.08
• IUPAC Name: methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate
• SMILES: COS(=O)(=O)CC[n+]1ccc(-c2ccnc(N)n2)cn1
• InChI: InChI=1S/C11H14N5O3S/c1-19-20(17,18)7-6-16-5-3-9(8-14-16)10-2-4-13-11(12)15-10/h2-5,8H,6-7H2,1H3,(H2,12,13,15)/q+1
• InChIKey: UIGQCFSVJVSQRH-UHFFFAOYSA-N
• XLogP: -0.62
• TPSA: 111.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	296.33
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate?

The IUPAC name of Methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate (CID 152916691) is methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate.

What is the SMILES notation for Methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate?

The canonical SMILES for Methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate is COS(=O)(=O)CC[n+]1ccc(-c2ccnc(N)n2)cn1.

What is the InChIKey of Methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate?

The InChIKey is UIGQCFSVJVSQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N5O3S/c1-19-20(17,18)7-6-16-5-3-9(8-14-16)10-2-4-13-11(12)15-10/h2-5,8H,6-7H2,1H3,(H2,12,13,15)/q+1.

What are the key properties of Methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate?

Methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate has a molecular weight of 296.33 g/mol, XLogP of -0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]ethanesulfonate is sourced from PubChem (CID 152916691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152916691 — identifiers, structure, computed properties (public domain)

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