methyl 2-[(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)methyl]pyrrolidine-1-sulfonate

C14H18N5O3S+ — CID 166830080

IUPACmethyl 2-[(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)methyl]pyrrolidine-1-sulfonate
SMILESCOS(=O)(=O)N1CCCC1C[n+]1ccc(-c2ncccn2)cn1
InChIInChI=1S/C14H18N5O3S/c1-22-23(20,21)19-8-2-4-13(19)11-18-9-5-12(10-17-18)14-15-6-3-7-16-14/h3,5-7,9-10,13H,2,4,8,11H2,1H3/q+1
InChIKeyALVSAKWHWSLWHN-UHFFFAOYSA-N
MW336.40 g/mol
LogP0.18
Rot. Bonds5

About methyl 2-[(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)methyl]pyrrolidine-1-sulfonate

methyl 2-[(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)methyl]pyrrolidine-1-sulfonate (PubChem CID 166830080) has the molecular formula C14H18N5O3S+ and a molecular weight of 336.40 g/mol. Its IUPAC name is methyl 2-[(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)methyl]pyrrolidine-1-sulfonate.

Molecular Properties

Compound Namemethyl 2-[(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)methyl]pyrrolidine-1-sulfonate
PubChem CID166830080
Molecular FormulaC14H18N5O3S+
Molecular Weight336.40 g/mol
Exact Mass336.11
IUPAC Namemethyl 2-[(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)methyl]pyrrolidine-1-sulfonate
SMILESCOS(=O)(=O)N1CCCC1C[n+]1ccc(-c2ncccn2)cn1
InChIInChI=1S/C14H18N5O3S/c1-22-23(20,21)19-8-2-4-13(19)11-18-9-5-12(10-17-18)14-15-6-3-7-16-14/h3,5-7,9-10,13H,2,4,8,11H2,1H3/q+1
InChIKeyALVSAKWHWSLWHN-UHFFFAOYSA-N
XLogP0.18
TPSA89.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]tetrazol-5-yl]pyridine
CID 46956638
[1-(2-phenylpyrimidin-5-yl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 120711693
[1-(4-pyridin-2-ylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 91467228
[1-[[2-(methylamino)-3-pyridinyl]sulfonyl]pyrrolidin-2-yl]methanol
CID 55139274
2-[2-[[(2R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]tetrazol-5-yl]pyridine
CID 51493721
(2S)-2-(methoxymethyl)-1-(4-phenylphenyl)sulfonylpyrrolidine
CID 74224270
4-[1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 57477614
[3-(2-ethylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]hydrazine
CID 60974921
[1-[[2-(ethylamino)-3-pyridinyl]sulfonyl]pyrrolidin-2-yl]methanol
CID 62157239
1-[1-(3-methoxythiophen-2-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 119991163
3-(2-benzylpyrrolidin-1-yl)sulfonyl-2-ethoxypyridine
CID 166330625
4-[(2R)-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine
CID 94162249

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)methyl]pyrrolidine-1-sulfonate?
The IUPAC name of methyl 2-[(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)methyl]pyrrolidine-1-sulfonate (CID 166830080) is methyl 2-[(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)methyl]pyrrolidine-1-sulfonate.
What is the SMILES notation for methyl 2-[(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)methyl]pyrrolidine-1-sulfonate?
The canonical SMILES for methyl 2-[(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)methyl]pyrrolidine-1-sulfonate is COS(=O)(=O)N1CCCC1C[n+]1ccc(-c2ncccn2)cn1.
What is the InChIKey of methyl 2-[(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)methyl]pyrrolidine-1-sulfonate?
The InChIKey is ALVSAKWHWSLWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N5O3S/c1-22-23(20,21)19-8-2-4-13(19)11-18-9-5-12(10-17-18)14-15-6-3-7-16-14/h3,5-7,9-10,13H,2,4,8,11H2,1H3/q+1.
What are the key properties of methyl 2-[(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)methyl]pyrrolidine-1-sulfonate?
methyl 2-[(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)methyl]pyrrolidine-1-sulfonate has a molecular weight of 336.40 g/mol, XLogP of 0.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)methyl]pyrrolidine-1-sulfonate is sourced from PubChem (CID 166830080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).