3-(2-methylsulfonylpyrimidin-4-yl)-7-oxido-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-7-ium

C18H12F3N5O3S — CID 58869541

IUPAC3-(2-methylsulfonylpyrimidin-4-yl)-7-oxido-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-7-ium
SMILESCS(=O)(=O)c1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3c[n+]([O-])ccn23)n1
InChIInChI=1S/C18H12F3N5O3S/c1-30(28,29)17-22-6-5-13(23-17)16-15(24-14-10-25(27)7-8-26(14)16)11-3-2-4-12(9-11)18(19,20)21/h2-10H,1H3
InChIKeyFYLSZGCHQXETCX-UHFFFAOYSA-N
MW435.39 g/mol
LogP2.51
Rot. Bonds3

About 3-(2-methylsulfonylpyrimidin-4-yl)-7-oxido-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-7-ium

3-(2-methylsulfonylpyrimidin-4-yl)-7-oxido-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-7-ium (PubChem CID 58869541) has the molecular formula C18H12F3N5O3S and a molecular weight of 435.39 g/mol. Its IUPAC name is 3-(2-methylsulfonylpyrimidin-4-yl)-7-oxido-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-7-ium.

Molecular Properties

Compound Name3-(2-methylsulfonylpyrimidin-4-yl)-7-oxido-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-7-ium
PubChem CID58869541
Molecular FormulaC18H12F3N5O3S
Molecular Weight435.39 g/mol
Exact Mass435.06
IUPAC Name3-(2-methylsulfonylpyrimidin-4-yl)-7-oxido-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-7-ium
SMILESCS(=O)(=O)c1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3c[n+]([O-])ccn23)n1
InChIInChI=1S/C18H12F3N5O3S/c1-30(28,29)17-22-6-5-13(23-17)16-15(24-14-10-25(27)7-8-26(14)16)11-3-2-4-12(9-11)18(19,20)21/h2-10H,1H3
InChIKeyFYLSZGCHQXETCX-UHFFFAOYSA-N
XLogP2.51
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 52.51
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'}

Analyze 3-(2-methylsulfonylpyrimidin-4-yl)-7-oxido-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-7-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-7-oxidoimidazo[1,2-a]pyrazin-7-ium
CID 58869534
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
8-methyl-3-(2-methylsulfonylpyrimidin-4-yl)-2-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine
CID 154072130
3-(2-methylsulfanylpyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrimidin-7-amine
CID 23000361
N-[[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]methanesulfonamide
CID 58824400
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
N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 162394863
2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)-8-(2,2,2-trifluoroethoxy)imidazo[1,2-a]pyrazine
CID 154072131
2-[3-(1,1-difluoroethyl)phenyl]-3-(2-methylsulfonylpyrimidin-4-yl)-1H-imidazo[1,2-a]pyrazin-4-ium
CID 143422536
4-[2-(3-methylphenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine
CID 58278215
2-methylsulfonyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine
CID 68823026
2-[[2-methylsulfonyl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethanol
CID 58878046

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfonylpyrimidin-4-yl)-7-oxido-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-7-ium?
The IUPAC name of 3-(2-methylsulfonylpyrimidin-4-yl)-7-oxido-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-7-ium (CID 58869541) is 3-(2-methylsulfonylpyrimidin-4-yl)-7-oxido-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-7-ium.
What is the SMILES notation for 3-(2-methylsulfonylpyrimidin-4-yl)-7-oxido-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-7-ium?
The canonical SMILES for 3-(2-methylsulfonylpyrimidin-4-yl)-7-oxido-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-7-ium is CS(=O)(=O)c1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3c[n+]([O-])ccn23)n1.
What is the InChIKey of 3-(2-methylsulfonylpyrimidin-4-yl)-7-oxido-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-7-ium?
The InChIKey is FYLSZGCHQXETCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O3S/c1-30(28,29)17-22-6-5-13(23-17)16-15(24-14-10-25(27)7-8-26(14)16)11-3-2-4-12(9-11)18(19,20)21/h2-10H,1H3.
What are the key properties of 3-(2-methylsulfonylpyrimidin-4-yl)-7-oxido-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-7-ium?
3-(2-methylsulfonylpyrimidin-4-yl)-7-oxido-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-7-ium has a molecular weight of 435.39 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfonylpyrimidin-4-yl)-7-oxido-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-7-ium is sourced from PubChem (CID 58869541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).