methyl 3-hydroxy-9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-(4-methylpiperazin-4-ium-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate;2,2,2-trifluoroacetate

C20H25F3N6O8S — CID 160679216

About methyl 3-hydroxy-9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-(4-methylpiperazin-4-ium-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate;2,2,2-trifluoroacetate

methyl 3-hydroxy-9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-(4-methylpiperazin-4-ium-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate;2,2,2-trifluoroacetate (PubChem CID 160679216) has the molecular formula C20H25F3N6O8S and a molecular weight of 566.52 g/mol. Its IUPAC name is methyl 3-hydroxy-9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-(4-methylpiperazin-4-ium-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: methyl 3-hydroxy-9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-(4-methylpiperazin-4-ium-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate;2,2,2-trifluoroacetate
• PubChem CID: 160679216
• Molecular Formula: C20H25F3N6O8S
• Molecular Weight: 566.52 g/mol
• Exact Mass: 566.14
• IUPAC Name: methyl 3-hydroxy-9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-(4-methylpiperazin-4-ium-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate;2,2,2-trifluoroacetate
• SMILES: COC(=O)c1nc2c(N3CCN(C)S3(=O)=O)cc(N3CC[NH+](C)CC3)cn2c(=O)c1O.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C18H24N6O6S.C2HF3O2/c1-20-4-7-22(8-5-20)12-10-13(24-9-6-21(2)31(24,28)29)16-19-14(18(27)30-3)15(25)17(26)23(16)11-12;3-2(4,5)1(6)7/h10-11,25H,4-9H2,1-3H3;(H,6,7)
• InChIKey: OTJWLYCNBFCPAQ-UHFFFAOYSA-N
• XLogP: -3.18
• TPSA: 169.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.52
LogP ≤ 5	-3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-(4-methylpiperazin-4-ium-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate;2,2,2-trifluoroacetate?

The IUPAC name of methyl 3-hydroxy-9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-(4-methylpiperazin-4-ium-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate;2,2,2-trifluoroacetate (CID 160679216) is methyl 3-hydroxy-9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-(4-methylpiperazin-4-ium-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate;2,2,2-trifluoroacetate.

What is the SMILES notation for methyl 3-hydroxy-9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-(4-methylpiperazin-4-ium-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate;2,2,2-trifluoroacetate?

The canonical SMILES for methyl 3-hydroxy-9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-(4-methylpiperazin-4-ium-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate;2,2,2-trifluoroacetate is COC(=O)c1nc2c(N3CCN(C)S3(=O)=O)cc(N3CC[NH+](C)CC3)cn2c(=O)c1O.O=C([O-])C(F)(F)F.

What is the InChIKey of methyl 3-hydroxy-9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-(4-methylpiperazin-4-ium-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate;2,2,2-trifluoroacetate?

The InChIKey is OTJWLYCNBFCPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O6S.C2HF3O2/c1-20-4-7-22(8-5-20)12-10-13(24-9-6-21(2)31(24,28)29)16-19-14(18(27)30-3)15(25)17(26)23(16)11-12;3-2(4,5)1(6)7/h10-11,25H,4-9H2,1-3H3;(H,6,7).

What are the key properties of methyl 3-hydroxy-9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-(4-methylpiperazin-4-ium-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate;2,2,2-trifluoroacetate?

methyl 3-hydroxy-9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-(4-methylpiperazin-4-ium-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate;2,2,2-trifluoroacetate has a molecular weight of 566.52 g/mol, XLogP of -3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-hydroxy-9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-(4-methylpiperazin-4-ium-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate;2,2,2-trifluoroacetate is sourced from PubChem (CID 160679216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).