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

C21H24FN4O4S+ — CID 169094533

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

1-ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 169094533) has the molecular formula C21H24FN4O4S+ and a molecular weight of 447.51 g/mol. Its IUPAC name is 1-ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

• Compound Name: 1-ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
• PubChem CID: 169094533
• Molecular Formula: C21H24FN4O4S+
• Molecular Weight: 447.51 g/mol
• Exact Mass: 447.15
• IUPAC Name: 1-ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
• SMILES: CC[n+]1c(O)c(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(=O)n2ccccc21
• InChI: 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/p+1
• InChIKey: XBDITHWXXHPUSS-UHFFFAOYSA-O
• XLogP: 0.96
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.51
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?

The IUPAC name of 1-ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (CID 169094533) is 1-ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.

What is the SMILES notation for 1-ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?

The canonical SMILES for 1-ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one 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]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?

The InChIKey is XBDITHWXXHPUSS-UHFFFAOYSA-O. 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/p+1.

What are the key properties of 1-ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?

1-ethyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 447.51 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 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]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 169094533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).