3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-(cyclopropylmethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one

C23H27N4O3S+ — CID 175914377

IUPAC3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-(cyclopropylmethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESO=c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c[n+](CC2CC2)c2ccccn12
InChIInChI=1S/C23H27N4O3S/c28-23-20(18-25(16-19-9-10-19)22-8-4-5-11-27(22)23)17-24-12-14-26(15-13-24)31(29,30)21-6-2-1-3-7-21/h1-8,11,18-19H,9-10,12-17H2/q+1
InChIKeyFIMZBZKPYKBORW-UHFFFAOYSA-N
MW439.56 g/mol
LogP1.50
Rot. Bonds6

About 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-(cyclopropylmethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one

3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-(cyclopropylmethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 175914377) has the molecular formula C23H27N4O3S+ and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-(cyclopropylmethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-(cyclopropylmethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID175914377
Molecular FormulaC23H27N4O3S+
Molecular Weight439.56 g/mol
Exact Mass439.18
IUPAC Name3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-(cyclopropylmethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESO=c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c[n+](CC2CC2)c2ccccn12
InChIInChI=1S/C23H27N4O3S/c28-23-20(18-25(16-19-9-10-19)22-8-4-5-11-27(22)23)17-24-12-14-26(15-13-24)31(29,30)21-6-2-1-3-7-21/h1-8,11,18-19H,9-10,12-17H2/q+1
InChIKeyFIMZBZKPYKBORW-UHFFFAOYSA-N
XLogP1.50
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
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
1-(Cyclopropylmethyl)-4-oxo-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate
CID 169094565
2-Methyl-3-{2-[4-(toluene-4-sulfonyl)-piperazin-1-yl]-ethyl}-pyrido[1,2-a]pyrimidin-4-one
CID 129825056
3-[2-(4-Benzenesulfonyl-piperazin-1-yl)-ethyl]-2-methyl-pyrido[1,2-a]pyrimidin-4-one
CID 129825079
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
3-[4-[3-(Trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 16614742
3-[4-(2-Fluorophenyl)sulfonylpiperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 16614745
3-[4-(4-Fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 16614917

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-(cyclopropylmethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one?
The IUPAC name of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-(cyclopropylmethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one (CID 175914377) is 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-(cyclopropylmethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one.
What is the SMILES notation for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-(cyclopropylmethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one?
The canonical SMILES for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-(cyclopropylmethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one is O=c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c[n+](CC2CC2)c2ccccn12.
What is the InChIKey of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-(cyclopropylmethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is FIMZBZKPYKBORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N4O3S/c28-23-20(18-25(16-19-9-10-19)22-8-4-5-11-27(22)23)17-24-12-14-26(15-13-24)31(29,30)21-6-2-1-3-7-21/h1-8,11,18-19H,9-10,12-17H2/q+1.
What are the key properties of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-(cyclopropylmethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one?
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-(cyclopropylmethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 439.56 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-(cyclopropylmethyl)pyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 175914377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).