1-(cyclopropylmethyl)-3-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one

C23H25Cl2N4O4S+ — CID 169094550

About 1-(cyclopropylmethyl)-3-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one

1-(cyclopropylmethyl)-3-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 169094550) has the molecular formula C23H25Cl2N4O4S+ and a molecular weight of 524.45 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)-3-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
• PubChem CID: 169094550
• Molecular Formula: C23H25Cl2N4O4S+
• Molecular Weight: 524.45 g/mol
• Exact Mass: 523.10
• IUPAC Name: 1-(cyclopropylmethyl)-3-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
• SMILES: O=c1c(CN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c(O)[n+](CC2CC2)c2ccccn12
• InChI: InChI=1S/C23H24Cl2N4O4S/c24-17-6-7-19(25)20(13-17)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
• InChIKey: CZQRVBKHUJZNHU-UHFFFAOYSA-O
• XLogP: 2.52
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.45
LogP ≤ 5	2.52
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-(cyclopropylmethyl)-3-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?

The IUPAC name of 1-(cyclopropylmethyl)-3-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (CID 169094550) is 1-(cyclopropylmethyl)-3-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.

What is the SMILES notation for 1-(cyclopropylmethyl)-3-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?

The canonical SMILES for 1-(cyclopropylmethyl)-3-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is O=c1c(CN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c(O)[n+](CC2CC2)c2ccccn12.

What is the InChIKey of 1-(cyclopropylmethyl)-3-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?

The InChIKey is CZQRVBKHUJZNHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24Cl2N4O4S/c24-17-6-7-19(25)20(13-17)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 1-(cyclopropylmethyl)-3-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?

1-(cyclopropylmethyl)-3-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 524.45 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)-3-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 169094550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).