tert-butyl 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyrazin-2-yloxypyrrolidine-1-carboxylate

C28H38BrN5O4Si — CID 66620353

About tert-butyl 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyrazin-2-yloxypyrrolidine-1-carboxylate

tert-butyl 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyrazin-2-yloxypyrrolidine-1-carboxylate (PubChem CID 66620353) has the molecular formula C28H38BrN5O4Si and a molecular weight of 616.63 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyrazin-2-yloxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyrazin-2-yloxypyrrolidine-1-carboxylate
• PubChem CID: 66620353
• Molecular Formula: C28H38BrN5O4Si
• Molecular Weight: 616.63 g/mol
• Exact Mass: 615.19
• IUPAC Name: tert-butyl 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyrazin-2-yloxypyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(Oc2cnccn2)CC1c1nc(-c2ccc(Br)cc2)cn1COCC[Si](C)(C)C
• InChI: InChI=1S/C28H38BrN5O4Si/c1-28(2,3)38-27(35)34-17-22(37-25-16-30-11-12-31-25)15-24(34)26-32-23(20-7-9-21(29)10-8-20)18-33(26)19-36-13-14-39(4,5)6/h7-12,16,18,22,24H,13-15,17,19H2,1-6H3
• InChIKey: DMRVIGBDZQUFGQ-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 91.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.63
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyrazin-2-yloxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyrazin-2-yloxypyrrolidine-1-carboxylate (CID 66620353) is tert-butyl 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyrazin-2-yloxypyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyrazin-2-yloxypyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyrazin-2-yloxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2cnccn2)CC1c1nc(-c2ccc(Br)cc2)cn1COCC[Si](C)(C)C.

What is the InChIKey of tert-butyl 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyrazin-2-yloxypyrrolidine-1-carboxylate?

The InChIKey is DMRVIGBDZQUFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38BrN5O4Si/c1-28(2,3)38-27(35)34-17-22(37-25-16-30-11-12-31-25)15-24(34)26-32-23(20-7-9-21(29)10-8-20)18-33(26)19-36-13-14-39(4,5)6/h7-12,16,18,22,24H,13-15,17,19H2,1-6H3.

What are the key properties of tert-butyl 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyrazin-2-yloxypyrrolidine-1-carboxylate?

tert-butyl 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyrazin-2-yloxypyrrolidine-1-carboxylate has a molecular weight of 616.63 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyrazin-2-yloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 66620353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).