2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium

C17H12FN5O3S — CID 58869534

IUPAC2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium
SMILESCS(=O)(=O)c1nccc(-c2c(-c3ccc(F)cc3)nc3c[n+]([O-])ccn23)n1
InChIInChI=1S/C17H12FN5O3S/c1-27(25,26)17-19-7-6-13(20-17)16-15(11-2-4-12(18)5-3-11)21-14-10-22(24)8-9-23(14)16/h2-10H,1H3
InChIKeyGZGPDFNLZGZEBM-UHFFFAOYSA-N
MW385.38 g/mol
LogP1.63
Rot. Bonds3

About 2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium

2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium (PubChem CID 58869534) has the molecular formula C17H12FN5O3S and a molecular weight of 385.38 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium
PubChem CID58869534
Molecular FormulaC17H12FN5O3S
Molecular Weight385.38 g/mol
Exact Mass385.06
IUPAC Name2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium
SMILESCS(=O)(=O)c1nccc(-c2c(-c3ccc(F)cc3)nc3c[n+]([O-])ccn23)n1
InChIInChI=1S/C17H12FN5O3S/c1-27(25,26)17-19-7-6-13(20-17)16-15(11-2-4-12(18)5-3-11)21-14-10-22(24)8-9-23(14)16/h2-10H,1H3
InChIKeyGZGPDFNLZGZEBM-UHFFFAOYSA-N
XLogP1.63
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-4-[2-(4-fluorophenyl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium-3-yl]pyrimidin-2-amine;2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium
CID 162149593
3-(2-methylsulfonylpyrimidin-4-yl)-7-oxido-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-7-ium
CID 58869541
2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazo[1,2-a]pyrazine;2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)imidazo[1,2-a]pyrazine
CID 159993594
2-(4-fluorophenyl)-6,8-dimethyl-3-(2-methylsulfonylpyrimidin-4-yl)imidazo[1,2-a]pyrazine
CID 68676687
2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-8-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyrazine
CID 154072131
8-methyl-3-(2-methylsulfonylpyrimidin-4-yl)-2-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine
CID 154072130
6-[4-fluoro-3-[(4-fluorophenyl)methoxy]phenyl]-5-(2-methylsulfonylpyrimidin-4-yl)imidazo[2,1-b][1,3]thiazole
CID 171855251
6-[3-(4-fluorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 69414294
N-(2,2-dimethylpropyl)-4-[2-(4-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine
CID 58824364
3-(2-tert-butylpyrimidin-4-yl)-2-(4-fluorophenyl)-7-(1-methylpiperidin-4-yl)imidazo[1,2-a]pyridine
CID 11201597
2-(2,4-difluorophenyl)-8-ethyl-3-(2-methylsulfanylpyrimidin-4-yl)imidazo[1,2-a]pyrazine;2-(2,4-difluorophenyl)-8-ethyl-3-(2-methylsulfonylpyrimidin-4-yl)imidazo[1,2-a]pyrazine
CID 158252374
2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxymethyl]-3-(2-methylsulfonylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
CID 71132600

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium?
The IUPAC name of 2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium (CID 58869534) is 2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium.
What is the SMILES notation for 2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium?
The canonical SMILES for 2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium is CS(=O)(=O)c1nccc(-c2c(-c3ccc(F)cc3)nc3c[n+]([O-])ccn23)n1.
What is the InChIKey of 2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium?
The InChIKey is GZGPDFNLZGZEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN5O3S/c1-27(25,26)17-19-7-6-13(20-17)16-15(11-2-4-12(18)5-3-11)21-14-10-22(24)8-9-23(14)16/h2-10H,1H3.
What are the key properties of 2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium?
2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium has a molecular weight of 385.38 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium is sourced from PubChem (CID 58869534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).