3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one

C25H25ClN5O4S+ — CID 169094570

About 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one

3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 169094570) has the molecular formula C25H25ClN5O4S+ and a molecular weight of 527.03 g/mol. Its IUPAC name is 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

• Compound Name: 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
• PubChem CID: 169094570
• Molecular Formula: C25H25ClN5O4S+
• Molecular Weight: 527.03 g/mol
• Exact Mass: 526.13
• IUPAC Name: 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
• SMILES: O=c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(O)[n+](Cc2ccc(Cl)nc2)c2ccccn12
• InChI: InChI=1S/C25H24ClN5O4S/c26-22-10-9-19(16-27-22)17-31-23-8-4-5-11-30(23)24(32)21(25(31)33)18-28-12-14-29(15-13-28)36(34,35)20-6-2-1-3-7-20/h1-11,16H,12-15,17-18H2/p+1
• InChIKey: DXULBEONBDNEPL-UHFFFAOYSA-O
• XLogP: 1.90
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.03
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?

The IUPAC name of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (CID 169094570) is 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.

What is the SMILES notation for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?

The canonical SMILES for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is O=c1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c(O)[n+](Cc2ccc(Cl)nc2)c2ccccn12.

What is the InChIKey of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?

The InChIKey is DXULBEONBDNEPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H24ClN5O4S/c26-22-10-9-19(16-27-22)17-31-23-8-4-5-11-30(23)24(32)21(25(31)33)18-28-12-14-29(15-13-28)36(34,35)20-6-2-1-3-7-20/h1-11,16H,12-15,17-18H2/p+1.

What are the key properties of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?

3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 527.03 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 169094570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).