2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

C20H22FN4O3S+ — CID 9254583

IUPAC2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(C[NH+]3CCN(S(=O)(=O)c4ccccc4F)CC3)cc(=O)n12
InChIInChI=1S/C20H21FN4O3S/c1-15-5-4-8-19-22-16(13-20(26)25(15)19)14-23-9-11-24(12-10-23)29(27,28)18-7-3-2-6-17(18)21/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyYAWZWXLTEKFVHA-UHFFFAOYSA-O
MW417.49 g/mol
LogP0.23
Rot. Bonds4

About 2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 9254583) has the molecular formula C20H22FN4O3S+ and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID9254583
Molecular FormulaC20H22FN4O3S+
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(C[NH+]3CCN(S(=O)(=O)c4ccccc4F)CC3)cc(=O)n12
InChIInChI=1S/C20H21FN4O3S/c1-15-5-4-8-19-22-16(13-20(26)25(15)19)14-23-9-11-24(12-10-23)29(27,28)18-7-3-2-6-17(18)21/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyYAWZWXLTEKFVHA-UHFFFAOYSA-O
XLogP0.23
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

2-[[4-(Benzenesulfonyl)piperazin-1-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 8159835
2,4,5-trifluoro-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]benzenesulfonamide
CID 136046725
1-Ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 169094532
3-[2-(4-Benzenesulfonyl-piperazin-1-yl)-ethyl]-2-methyl-pyrido[1,2-a]pyrimidin-4-one
CID 129825079
7-[[4-(4-Fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 8059596
2-[[4-(2-Fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8107262
2-[[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8107263
2-[[4-(3-Fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8517050
2-[[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8517051
7-[[4-(2-Fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 8749149
2-[[4-(4-Fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 9254567
2-[[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 9254568

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (CID 9254583) is 2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccc2nc(C[NH+]3CCN(S(=O)(=O)c4ccccc4F)CC3)cc(=O)n12.
What is the InChIKey of 2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is YAWZWXLTEKFVHA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21FN4O3S/c1-15-5-4-8-19-22-16(13-20(26)25(15)19)14-23-9-11-24(12-10-23)29(27,28)18-7-3-2-6-17(18)21/h2-8,13H,9-12,14H2,1H3/p+1.
What are the key properties of 2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 417.49 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 9254583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).