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

C23H25ClFN4O4S+ — CID 169094535

IUPAC3-[[4-(4-chloro-3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
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/p+1
InChIKeyFASKHZMOGIYCCU-UHFFFAOYSA-O
MW508.00 g/mol
LogP2.00
Rot. Bonds6

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

3-[[4-(4-chloro-3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 169094535) has the molecular formula C23H25ClFN4O4S+ and a molecular weight of 508.00 g/mol. Its IUPAC name is 3-[[4-(4-chloro-3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name3-[[4-(4-chloro-3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID169094535
Molecular FormulaC23H25ClFN4O4S+
Molecular Weight508.00 g/mol
Exact Mass507.13
IUPAC Name3-[[4-(4-chloro-3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
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/p+1
InChIKeyFASKHZMOGIYCCU-UHFFFAOYSA-O
XLogP2.00
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 52.00
H-Bond Donors ≤ 51
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
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
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
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
1-Ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
CID 169094533
1-(Cyclopropylmethyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
CID 169094554
3-[[4-[4-Chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
CID 169094560
1-(Cyclopropylmethyl)-2-hydroxy-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
CID 169094566

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chloro-3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The IUPAC name of 3-[[4-(4-chloro-3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (CID 169094535) is 3-[[4-(4-chloro-3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.
What is the SMILES notation for 3-[[4-(4-chloro-3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The canonical SMILES for 3-[[4-(4-chloro-3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one 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)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is FASKHZMOGIYCCU-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 3-[[4-(4-chloro-3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
3-[[4-(4-chloro-3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1-(cyclopropylmethyl)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 508.00 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 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)-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 169094535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).