2-[3-(1,1-difluoroethyl)phenyl]-3-(2-methylsulfonylpyrimidin-4-yl)-1H-imidazo[1,2-a]pyrazin-4-ium

C19H16F2N5O2S+ — CID 143422536

IUPAC2-[3-(1,1-difluoroethyl)phenyl]-3-(2-methylsulfonylpyrimidin-4-yl)-1H-imidazo[1,2-a]pyrazin-4-ium
SMILESCC(F)(F)c1cccc(-c2[nH]c3cncc[n+]3c2-c2ccnc(S(C)(=O)=O)n2)c1
InChIInChI=1S/C19H15F2N5O2S/c1-19(20,21)13-5-3-4-12(10-13)16-17(26-9-8-22-11-15(26)25-16)14-6-7-23-18(24-14)29(2,27)28/h3-11H,1-2H3/p+1
InChIKeyLUDQUVNTZOIFRC-UHFFFAOYSA-O
MW416.43 g/mol
LogP2.79
Rot. Bonds4

About 2-[3-(1,1-difluoroethyl)phenyl]-3-(2-methylsulfonylpyrimidin-4-yl)-1H-imidazo[1,2-a]pyrazin-4-ium

2-[3-(1,1-difluoroethyl)phenyl]-3-(2-methylsulfonylpyrimidin-4-yl)-1H-imidazo[1,2-a]pyrazin-4-ium (PubChem CID 143422536) has the molecular formula C19H16F2N5O2S+ and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-[3-(1,1-difluoroethyl)phenyl]-3-(2-methylsulfonylpyrimidin-4-yl)-1H-imidazo[1,2-a]pyrazin-4-ium.

Molecular Properties

Compound Name2-[3-(1,1-difluoroethyl)phenyl]-3-(2-methylsulfonylpyrimidin-4-yl)-1H-imidazo[1,2-a]pyrazin-4-ium
PubChem CID143422536
Molecular FormulaC19H16F2N5O2S+
Molecular Weight416.43 g/mol
Exact Mass416.10
IUPAC Name2-[3-(1,1-difluoroethyl)phenyl]-3-(2-methylsulfonylpyrimidin-4-yl)-1H-imidazo[1,2-a]pyrazin-4-ium
SMILESCC(F)(F)c1cccc(-c2[nH]c3cncc[n+]3c2-c2ccnc(S(C)(=O)=O)n2)c1
InChIInChI=1S/C19H15F2N5O2S/c1-19(20,21)13-5-3-4-12(10-13)16-17(26-9-8-22-11-15(26)25-16)14-6-7-23-18(24-14)29(2,27)28/h3-11H,1-2H3/p+1
InChIKeyLUDQUVNTZOIFRC-UHFFFAOYSA-O
XLogP2.79
TPSA92.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylsulfonylpyrimidin-4-yl)-7-oxido-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-7-ium
CID 58869541
4-(3-fluorophenyl)-3-methyl-5-(2-methylsulfonylpyrimidin-4-yl)-1,2-thiazole
CID 174529870
4-(2-methylsulfonylpyrimidin-4-yl)-1H-pyridin-2-one
CID 118447094
4-(1-methylpyrazol-4-yl)-2-methylsulfonylpyrimidine
CID 67397716
2-[[2-methylsulfonyl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethanol
CID 58878046
2-methylsulfonyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine
CID 68823026
4-(2-chloro-3-pyridinyl)-2-methylsulfonylpyrimidine
CID 86602591
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
1-methyl-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-5-amine
CID 69399884
4,6-bis(2-methylsulfonylpyrimidin-4-yl)pyrimidine-2-carboxylic acid
CID 167248210
4-[3-(1,1-difluoroethyl)phenyl]-6-(trifluoromethyl)pyrimidine
CID 90433973
2-methylsulfonyl-4-(3-prop-2-ynoxyphenyl)-6-(trifluoromethyl)pyrimidine
CID 134201816

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-difluoroethyl)phenyl]-3-(2-methylsulfonylpyrimidin-4-yl)-1H-imidazo[1,2-a]pyrazin-4-ium?
The IUPAC name of 2-[3-(1,1-difluoroethyl)phenyl]-3-(2-methylsulfonylpyrimidin-4-yl)-1H-imidazo[1,2-a]pyrazin-4-ium (CID 143422536) is 2-[3-(1,1-difluoroethyl)phenyl]-3-(2-methylsulfonylpyrimidin-4-yl)-1H-imidazo[1,2-a]pyrazin-4-ium.
What is the SMILES notation for 2-[3-(1,1-difluoroethyl)phenyl]-3-(2-methylsulfonylpyrimidin-4-yl)-1H-imidazo[1,2-a]pyrazin-4-ium?
The canonical SMILES for 2-[3-(1,1-difluoroethyl)phenyl]-3-(2-methylsulfonylpyrimidin-4-yl)-1H-imidazo[1,2-a]pyrazin-4-ium is CC(F)(F)c1cccc(-c2[nH]c3cncc[n+]3c2-c2ccnc(S(C)(=O)=O)n2)c1.
What is the InChIKey of 2-[3-(1,1-difluoroethyl)phenyl]-3-(2-methylsulfonylpyrimidin-4-yl)-1H-imidazo[1,2-a]pyrazin-4-ium?
The InChIKey is LUDQUVNTZOIFRC-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H15F2N5O2S/c1-19(20,21)13-5-3-4-12(10-13)16-17(26-9-8-22-11-15(26)25-16)14-6-7-23-18(24-14)29(2,27)28/h3-11H,1-2H3/p+1.
What are the key properties of 2-[3-(1,1-difluoroethyl)phenyl]-3-(2-methylsulfonylpyrimidin-4-yl)-1H-imidazo[1,2-a]pyrazin-4-ium?
2-[3-(1,1-difluoroethyl)phenyl]-3-(2-methylsulfonylpyrimidin-4-yl)-1H-imidazo[1,2-a]pyrazin-4-ium has a molecular weight of 416.43 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-difluoroethyl)phenyl]-3-(2-methylsulfonylpyrimidin-4-yl)-1H-imidazo[1,2-a]pyrazin-4-ium is sourced from PubChem (CID 143422536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).