1-ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate

C21H23FN4O4S — CID 169094532

IUPAC1-ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
SMILESCC[n+]1c([O-])c(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(=O)n2ccccc21
InChIInChI=1S/C21H23FN4O4S/c1-2-25-19-5-3-4-10-26(19)21(28)18(20(25)27)15-23-11-13-24(14-12-23)31(29,30)17-8-6-16(22)7-9-17/h3-10H,2,11-15H2,1H3
InChIKeyXBDITHWXXHPUSS-UHFFFAOYSA-N
MW446.50 g/mol
LogP0.33
Rot. Bonds5

About 1-ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate

1-ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate (PubChem CID 169094532) has the molecular formula C21H23FN4O4S and a molecular weight of 446.50 g/mol. Its IUPAC name is 1-ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate.

Molecular Properties

Compound Name1-ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
PubChem CID169094532
Molecular FormulaC21H23FN4O4S
Molecular Weight446.50 g/mol
Exact Mass446.14
IUPAC Name1-ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
SMILESCC[n+]1c([O-])c(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(=O)n2ccccc21
InChIInChI=1S/C21H23FN4O4S/c1-2-25-19-5-3-4-10-26(19)21(28)18(20(25)27)15-23-11-13-24(14-12-23)31(29,30)17-8-6-16(22)7-9-17/h3-10H,2,11-15H2,1H3
InChIKeyXBDITHWXXHPUSS-UHFFFAOYSA-N
XLogP0.33
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(Benzenesulfonyl)piperazin-1-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 8159835
(E)-2-(benzenesulfonyl)-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
CID 1832154
(E)-2-Benzenesulfonyl-3-[2-(4-ethyl-piperazin-1-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-acrylonitrile
CID 5902850
3-[[4-(4-Chloro-3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 169094534
1-(Cyclopropylmethyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 169094553
1-(Cyclopropylmethyl)-4-oxo-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 169094565
3-[2-(4-Benzenesulfonyl-piperazin-1-yl)-ethyl]-2-methyl-pyrido[1,2-a]pyrimidin-4-one
CID 129825079
2-(Benzenesulfonyl)-3-[2-(4-methyl-1-piperazinyl)-4-oxo-3-pyrido[1,2-a]pyrimidinyl]-2-propenenitrile
CID 3560556
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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
The IUPAC name of 1-ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate (CID 169094532) is 1-ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate.
What is the SMILES notation for 1-ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
The canonical SMILES for 1-ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate is CC[n+]1c([O-])c(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(=O)n2ccccc21.
What is the InChIKey of 1-ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
The InChIKey is XBDITHWXXHPUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O4S/c1-2-25-19-5-3-4-10-26(19)21(28)18(20(25)27)15-23-11-13-24(14-12-23)31(29,30)17-8-6-16(22)7-9-17/h3-10H,2,11-15H2,1H3.
What are the key properties of 1-ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
1-ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate has a molecular weight of 446.50 g/mol, XLogP of 0.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate is sourced from PubChem (CID 169094532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).