1-(cyclopropylmethyl)-2-hydroxy-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one

C24H26F3N4O4S+ — CID 169094566

About 1-(cyclopropylmethyl)-2-hydroxy-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one

1-(cyclopropylmethyl)-2-hydroxy-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 169094566) has the molecular formula C24H26F3N4O4S+ and a molecular weight of 523.56 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-hydroxy-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)-2-hydroxy-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
• PubChem CID: 169094566
• Molecular Formula: C24H26F3N4O4S+
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.16
• IUPAC Name: 1-(cyclopropylmethyl)-2-hydroxy-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
• SMILES: O=c1c(CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c(O)[n+](CC2CC2)c2ccccn12
• InChI: InChI=1S/C24H25F3N4O4S/c25-24(26,27)18-4-3-5-19(14-18)36(34,35)29-12-10-28(11-13-29)16-20-22(32)30-9-2-1-6-21(30)31(23(20)33)15-17-7-8-17/h1-6,9,14,17H,7-8,10-13,15-16H2/p+1
• InChIKey: DEAXQMWNZKMXKR-UHFFFAOYSA-O
• XLogP: 2.23
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	2.23
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)-2-hydroxy-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?

The IUPAC name of 1-(cyclopropylmethyl)-2-hydroxy-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (CID 169094566) is 1-(cyclopropylmethyl)-2-hydroxy-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one.

What is the SMILES notation for 1-(cyclopropylmethyl)-2-hydroxy-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?

The canonical SMILES for 1-(cyclopropylmethyl)-2-hydroxy-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one is O=c1c(CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c(O)[n+](CC2CC2)c2ccccn12.

What is the InChIKey of 1-(cyclopropylmethyl)-2-hydroxy-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?

The InChIKey is DEAXQMWNZKMXKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25F3N4O4S/c25-24(26,27)18-4-3-5-19(14-18)36(34,35)29-12-10-28(11-13-29)16-20-22(32)30-9-2-1-6-21(30)31(23(20)33)15-17-7-8-17/h1-6,9,14,17H,7-8,10-13,15-16H2/p+1.

What are the key properties of 1-(cyclopropylmethyl)-2-hydroxy-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?

1-(cyclopropylmethyl)-2-hydroxy-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 523.56 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)-2-hydroxy-3-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 169094566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).