tert-butyl 4-[2-bromo-5-ethyl-7-oxo-4-(2-trimethylsilylethoxymethoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate

C22H37BrN6O5Si — CID 177251627

About tert-butyl 4-[2-bromo-5-ethyl-7-oxo-4-(2-trimethylsilylethoxymethoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[2-bromo-5-ethyl-7-oxo-4-(2-trimethylsilylethoxymethoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate (PubChem CID 177251627) has the molecular formula C22H37BrN6O5Si and a molecular weight of 573.57 g/mol. Its IUPAC name is tert-butyl 4-[2-bromo-5-ethyl-7-oxo-4-(2-trimethylsilylethoxymethoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-bromo-5-ethyl-7-oxo-4-(2-trimethylsilylethoxymethoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
• PubChem CID: 177251627
• Molecular Formula: C22H37BrN6O5Si
• Molecular Weight: 573.57 g/mol
• Exact Mass: 572.18
• IUPAC Name: tert-butyl 4-[2-bromo-5-ethyl-7-oxo-4-(2-trimethylsilylethoxymethoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
• SMILES: CCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)n2nc(Br)nc2n1OCOCC[Si](C)(C)C
• InChI: InChI=1S/C22H37BrN6O5Si/c1-8-16-17(26-9-11-27(12-10-26)21(31)34-22(2,3)4)18(30)28-20(24-19(23)25-28)29(16)33-15-32-13-14-35(5,6)7/h8-15H2,1-7H3
• InChIKey: JKRWGRFUPBAERA-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 103.43 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.57
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-bromo-5-ethyl-7-oxo-4-(2-trimethylsilylethoxymethoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-bromo-5-ethyl-7-oxo-4-(2-trimethylsilylethoxymethoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate (CID 177251627) is tert-butyl 4-[2-bromo-5-ethyl-7-oxo-4-(2-trimethylsilylethoxymethoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-bromo-5-ethyl-7-oxo-4-(2-trimethylsilylethoxymethoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-bromo-5-ethyl-7-oxo-4-(2-trimethylsilylethoxymethoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate is CCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)n2nc(Br)nc2n1OCOCC[Si](C)(C)C.

What is the InChIKey of tert-butyl 4-[2-bromo-5-ethyl-7-oxo-4-(2-trimethylsilylethoxymethoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?

The InChIKey is JKRWGRFUPBAERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37BrN6O5Si/c1-8-16-17(26-9-11-27(12-10-26)21(31)34-22(2,3)4)18(30)28-20(24-19(23)25-28)29(16)33-15-32-13-14-35(5,6)7/h8-15H2,1-7H3.

What are the key properties of tert-butyl 4-[2-bromo-5-ethyl-7-oxo-4-(2-trimethylsilylethoxymethoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?

tert-butyl 4-[2-bromo-5-ethyl-7-oxo-4-(2-trimethylsilylethoxymethoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate has a molecular weight of 573.57 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-bromo-5-ethyl-7-oxo-4-(2-trimethylsilylethoxymethoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 177251627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).