[5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-butoxycarbonylcarbamic acid

C15H20BrN3O4Si — CID 150253110

IUPAC[5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-butoxycarbonylcarbamic acid
SMILESCCCCOC(=O)N(C(=O)O)c1ncc(Br)nc1C#C[Si](C)(C)C
InChIInChI=1S/C15H20BrN3O4Si/c1-5-6-8-23-15(22)19(14(20)21)13-11(7-9-24(2,3)4)18-12(16)10-17-13/h10H,5-6,8H2,1-4H3,(H,20,21)
InChIKeyFZZBEHXDEQLVGM-UHFFFAOYSA-N
MW414.33 g/mol
LogP3.89
Rot. Bonds4

About [5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-butoxycarbonylcarbamic acid

[5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-butoxycarbonylcarbamic acid (PubChem CID 150253110) has the molecular formula C15H20BrN3O4Si and a molecular weight of 414.33 g/mol. Its IUPAC name is [5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-butoxycarbonylcarbamic acid.

Molecular Properties

Compound Name[5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-butoxycarbonylcarbamic acid
PubChem CID150253110
Molecular FormulaC15H20BrN3O4Si
Molecular Weight414.33 g/mol
Exact Mass413.04
IUPAC Name[5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-butoxycarbonylcarbamic acid
SMILESCCCCOC(=O)N(C(=O)O)c1ncc(Br)nc1C#C[Si](C)(C)C
InChIInChI=1S/C15H20BrN3O4Si/c1-5-6-8-23-15(22)19(14(20)21)13-11(7-9-24(2,3)4)18-12(16)10-17-13/h10H,5-6,8H2,1-4H3,(H,20,21)
InChIKeyFZZBEHXDEQLVGM-UHFFFAOYSA-N
XLogP3.89
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 6-bromopyrazine-2-carboxylate
CID 91884506
butyl N-(4-amino-1,3,5-triazin-2-yl)-N-butoxycarbonylcarbamate
CID 18678385
butyl 1,3-oxazole-2-carboxylate
CID 165359188
heptyl 6-bromopyridine-3-carboxylate
CID 66462584
dodecyl 2,5-bis(2-trimethylsilylethynyl)thiophene-3-carboxylate
CID 22593331
2-butoxyethyl 6-bromopyridine-3-carboxylate
CID 66462585
butyl 3-amino-6-chloropyrazine-2-carboxylate
CID 91884483
butyl 2-(1,2,4-oxadiazol-3-yl)ethyl carbonate
CID 174348455
4,5-dibromophthalic acid;dibutyl 4,5-dibromobenzene-1,2-dicarboxylate
CID 158829368
butyl N,N-bis(sulfanyl)carbamate;nickel
CID 88645134
butyl N-amino-N-ethylcarbamate
CID 87167247
butyl hydrogen carbonate
CID 157271096

Frequently Asked Questions

What is the IUPAC name of [5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-butoxycarbonylcarbamic acid?
The IUPAC name of [5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-butoxycarbonylcarbamic acid (CID 150253110) is [5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-butoxycarbonylcarbamic acid.
What is the SMILES notation for [5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-butoxycarbonylcarbamic acid?
The canonical SMILES for [5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-butoxycarbonylcarbamic acid is CCCCOC(=O)N(C(=O)O)c1ncc(Br)nc1C#C[Si](C)(C)C.
What is the InChIKey of [5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-butoxycarbonylcarbamic acid?
The InChIKey is FZZBEHXDEQLVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O4Si/c1-5-6-8-23-15(22)19(14(20)21)13-11(7-9-24(2,3)4)18-12(16)10-17-13/h10H,5-6,8H2,1-4H3,(H,20,21).
What are the key properties of [5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-butoxycarbonylcarbamic acid?
[5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-butoxycarbonylcarbamic acid has a molecular weight of 414.33 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-butoxycarbonylcarbamic acid is sourced from PubChem (CID 150253110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).