methyl 3-hydroxy-7-(4-methylpiperazin-4-ium-1-yl)-4-oxo-9-(2-oxopyrrolidin-1-yl)pyrido[1,2-a]pyrimidine-2-carboxylate;2,2,2-trifluoroacetate

C21H24F3N5O7 — CID 140611619

About methyl 3-hydroxy-7-(4-methylpiperazin-4-ium-1-yl)-4-oxo-9-(2-oxopyrrolidin-1-yl)pyrido[1,2-a]pyrimidine-2-carboxylate;2,2,2-trifluoroacetate

methyl 3-hydroxy-7-(4-methylpiperazin-4-ium-1-yl)-4-oxo-9-(2-oxopyrrolidin-1-yl)pyrido[1,2-a]pyrimidine-2-carboxylate;2,2,2-trifluoroacetate (PubChem CID 140611619) has the molecular formula C21H24F3N5O7 and a molecular weight of 515.45 g/mol. Its IUPAC name is methyl 3-hydroxy-7-(4-methylpiperazin-4-ium-1-yl)-4-oxo-9-(2-oxopyrrolidin-1-yl)pyrido[1,2-a]pyrimidine-2-carboxylate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: methyl 3-hydroxy-7-(4-methylpiperazin-4-ium-1-yl)-4-oxo-9-(2-oxopyrrolidin-1-yl)pyrido[1,2-a]pyrimidine-2-carboxylate;2,2,2-trifluoroacetate
• PubChem CID: 140611619
• Molecular Formula: C21H24F3N5O7
• Molecular Weight: 515.45 g/mol
• Exact Mass: 515.16
• IUPAC Name: methyl 3-hydroxy-7-(4-methylpiperazin-4-ium-1-yl)-4-oxo-9-(2-oxopyrrolidin-1-yl)pyrido[1,2-a]pyrimidine-2-carboxylate;2,2,2-trifluoroacetate
• SMILES: COC(=O)c1nc2c(N3CCCC3=O)cc(N3CC[NH+](C)CC3)cn2c(=O)c1O.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C19H23N5O5.C2HF3O2/c1-21-6-8-22(9-7-21)12-10-13(23-5-3-4-14(23)25)17-20-15(19(28)29-2)16(26)18(27)24(17)11-12;3-2(4,5)1(6)7/h10-11,26H,3-9H2,1-2H3;(H,6,7)
• InChIKey: LEFMZZGILRQJRK-UHFFFAOYSA-N
• XLogP: -2.05
• TPSA: 149.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.45
LogP ≤ 5	-2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 3-hydroxy-7-(4-methylpiperazin-4-ium-1-yl)-4-oxo-9-(2-oxopyrrolidin-1-yl)pyrido[1,2-a]pyrimidine-2-carboxylate;2,2,2-trifluoroacetate (CID 140611619) is methyl 3-hydroxy-7-(4-methylpiperazin-4-ium-1-yl)-4-oxo-9-(2-oxopyrrolidin-1-yl)pyrido[1,2-a]pyrimidine-2-carboxylate;2,2,2-trifluoroacetate.

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

The canonical SMILES for methyl 3-hydroxy-7-(4-methylpiperazin-4-ium-1-yl)-4-oxo-9-(2-oxopyrrolidin-1-yl)pyrido[1,2-a]pyrimidine-2-carboxylate;2,2,2-trifluoroacetate is COC(=O)c1nc2c(N3CCCC3=O)cc(N3CC[NH+](C)CC3)cn2c(=O)c1O.O=C([O-])C(F)(F)F.

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

The InChIKey is LEFMZZGILRQJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O5.C2HF3O2/c1-21-6-8-22(9-7-21)12-10-13(23-5-3-4-14(23)25)17-20-15(19(28)29-2)16(26)18(27)24(17)11-12;3-2(4,5)1(6)7/h10-11,26H,3-9H2,1-2H3;(H,6,7).

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

methyl 3-hydroxy-7-(4-methylpiperazin-4-ium-1-yl)-4-oxo-9-(2-oxopyrrolidin-1-yl)pyrido[1,2-a]pyrimidine-2-carboxylate;2,2,2-trifluoroacetate has a molecular weight of 515.45 g/mol, XLogP of -2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-hydroxy-7-(4-methylpiperazin-4-ium-1-yl)-4-oxo-9-(2-oxopyrrolidin-1-yl)pyrido[1,2-a]pyrimidine-2-carboxylate;2,2,2-trifluoroacetate is sourced from PubChem (CID 140611619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).