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

C23H24ClFN4O4S — CID 169094534

IUPAC3-[[4-(4-chloro-3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
SMILESO=c1c(CN2CCN(S(=O)(=O)c3ccc(Cl)c(F)c3)CC2)c([O-])[n+](CC2CC2)c2ccccn12
InChIInChI=1S/C23H24ClFN4O4S/c24-19-7-6-17(13-20(19)25)34(32,33)27-11-9-26(10-12-27)15-18-22(30)28-8-2-1-3-21(28)29(23(18)31)14-16-4-5-16/h1-3,6-8,13,16H,4-5,9-12,14-15H2
InChIKeyFASKHZMOGIYCCU-UHFFFAOYSA-N
MW506.99 g/mol
LogP1.37
Rot. Bonds6

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

3-[[4-(4-chloro-3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate (PubChem CID 169094534) has the molecular formula C23H24ClFN4O4S and a molecular weight of 506.99 g/mol. Its IUPAC name is 3-[[4-(4-chloro-3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate.

Molecular Properties

Compound Name3-[[4-(4-chloro-3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
PubChem CID169094534
Molecular FormulaC23H24ClFN4O4S
Molecular Weight506.99 g/mol
Exact Mass506.12
IUPAC Name3-[[4-(4-chloro-3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
SMILESO=c1c(CN2CCN(S(=O)(=O)c3ccc(Cl)c(F)c3)CC2)c([O-])[n+](CC2CC2)c2ccccn12
InChIInChI=1S/C23H24ClFN4O4S/c24-19-7-6-17(13-20(19)25)34(32,33)27-11-9-26(10-12-27)15-18-22(30)28-8-2-1-3-21(28)29(23(18)31)14-16-4-5-16/h1-3,6-8,13,16H,4-5,9-12,14-15H2
InChIKeyFASKHZMOGIYCCU-UHFFFAOYSA-N
XLogP1.37
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.99
LogP ≤ 51.37
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

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-[[4-[4-Chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 169094559
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-(4-Chloro-benzenesulfonyl)-piperazin-1-yl]-ethyl}-2-methyl-pyrido[1,2-a] pyrimidin-4-one
CID 129825200
3-[4-(2-Fluorophenyl)sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 16614745
[4-(3-Chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazin-9-yl)methanone
CID 55383371
2-((4-chlorophenyl)sulfonyl)-8-fluoro-3,4-dihydro-1H-dipyrido[1,2-a:4',3'-d]pyrimidin-11(2H)-one
CID 91632608
5-(3-Chloro-4-fluorobenzenesulfonyl)-1,5,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),9,11,13-tetraen-2-one
CID 92127844
1-Ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
CID 169094533
3-[[4-(4-Chloro-3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
CID 169094535
1-(Cyclopropylmethyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
CID 169094554

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chloro-3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
The IUPAC name of 3-[[4-(4-chloro-3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate (CID 169094534) is 3-[[4-(4-chloro-3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate.
What is the SMILES notation for 3-[[4-(4-chloro-3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
The canonical SMILES for 3-[[4-(4-chloro-3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate is O=c1c(CN2CCN(S(=O)(=O)c3ccc(Cl)c(F)c3)CC2)c([O-])[n+](CC2CC2)c2ccccn12.
What is the InChIKey of 3-[[4-(4-chloro-3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
The InChIKey is FASKHZMOGIYCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O4S/c24-19-7-6-17(13-20(19)25)34(32,33)27-11-9-26(10-12-27)15-18-22(30)28-8-2-1-3-21(28)29(23(18)31)14-16-4-5-16/h1-3,6-8,13,16H,4-5,9-12,14-15H2.
What are the key properties of 3-[[4-(4-chloro-3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
3-[[4-(4-chloro-3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate has a molecular weight of 506.99 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chloro-3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate is sourced from PubChem (CID 169094534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).