2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

C20H22FN4O3S+ — CID 8517050

IUPAC2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(C[NH+]3CCN(S(=O)(=O)c4cccc(F)c4)CC3)cc(=O)n2c1
InChIInChI=1S/C20H21FN4O3S/c1-15-5-6-19-22-17(12-20(26)25(19)13-15)14-23-7-9-24(10-8-23)29(27,28)18-4-2-3-16(21)11-18/h2-6,11-13H,7-10,14H2,1H3/p+1
InChIKeyRDIFCCNPPKGNSF-UHFFFAOYSA-O
MW417.49 g/mol
LogP0.23
Rot. Bonds4

About 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 8517050) has the molecular formula C20H22FN4O3S+ and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID8517050
Molecular FormulaC20H22FN4O3S+
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(C[NH+]3CCN(S(=O)(=O)c4cccc(F)c4)CC3)cc(=O)n2c1
InChIInChI=1S/C20H21FN4O3S/c1-15-5-6-19-22-17(12-20(26)25(19)13-15)14-23-7-9-24(10-8-23)29(27,28)18-4-2-3-16(21)11-18/h2-6,11-13H,7-10,14H2,1H3/p+1
InChIKeyRDIFCCNPPKGNSF-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-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-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
2,4-difluoro-N-[(1Z,3E)-1-methoxy-1-(methylideneamino)-4-(3-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-7-yl)penta-1,3-dien-2-yl]benzenesulfonamide
CID 134171525
methyl 2-[(2,4-difluorophenyl)sulfonylamino]-N-[(E)-2-(8-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)but-1-enyl]prop-2-enimidate
CID 155031835
1-Ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 169094532
1-(Cyclopropylmethyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 169094553
3-[2-(4-Benzenesulfonyl-piperazin-1-yl)-ethyl]-2-methyl-pyrido[1,2-a]pyrimidin-4-one
CID 129825079
N-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-N-prop-2-enyl-2-(trifluoromethyl)benzenesulfonamide
CID 2488599
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-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8517051

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 8517050) is 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(C[NH+]3CCN(S(=O)(=O)c4cccc(F)c4)CC3)cc(=O)n2c1.
What is the InChIKey of 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is RDIFCCNPPKGNSF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21FN4O3S/c1-15-5-6-19-22-17(12-20(26)25(19)13-15)14-23-7-9-24(10-8-23)29(27,28)18-4-2-3-16(21)11-18/h2-6,11-13H,7-10,14H2,1H3/p+1.
What are the key properties of 2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-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-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 8517050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).