[5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C15H20BrN3O4Si — CID 86680732

IUPAC[5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCC(C)(C)OC(=O)N(C(=O)O)c1ncc(Br)nc1C#C[Si](C)(C)C
InChIInChI=1S/C15H20BrN3O4Si/c1-15(2,3)23-14(22)19(13(20)21)12-10(7-8-24(4,5)6)18-11(16)9-17-12/h9H,1-6H3,(H,20,21)
InChIKeyLPOAEYVHJMTESM-UHFFFAOYSA-N
MW414.33 g/mol
LogP3.89
Rot. Bonds1

About [5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

[5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 86680732) 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]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

Compound Name[5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
PubChem CID86680732
Molecular FormulaC15H20BrN3O4Si
Molecular Weight414.33 g/mol
Exact Mass413.04
IUPAC Name[5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCC(C)(C)OC(=O)N(C(=O)O)c1ncc(Br)nc1C#C[Si](C)(C)C
InChIInChI=1S/C15H20BrN3O4Si/c1-15(2,3)23-14(22)19(13(20)21)12-10(7-8-24(4,5)6)18-11(16)9-17-12/h9H,1-6H3,(H,20,21)
InChIKeyLPOAEYVHJMTESM-UHFFFAOYSA-N
XLogP3.89
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-butoxycarbonylcarbamic acid
CID 150253110
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-piperazin-1-yl-3-(2-trimethylsilylethynyl)pyrazin-2-yl]carbamate
CID 66744546
3-bromo-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;5-bromopyrazin-2-amine;tert-butyl N-[3-ethynyl-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-(4-propan-2-ylsulfonylphenyl)-3-(2-trimethylsilylethynyl)pyrazin-2-yl]carbamate;3-ethynyl-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;5-(4-propan-2-ylsulfonylphenyl)-3-(2-trimethylsilylethynyl)pyrazin-2-amine
CID 159615526
(6-chloro-3-methoxypyrazin-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 170328874
tert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 73213746
tert-butyl N-(3-ethynyl-5-phenylpyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 59471888
tert-butyl N-(3-bromo-6-chloropyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118248910
[6-(aminomethyl)-4-bromoisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 122457840
(5-bromo-4-methyl-3-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 155271141
(3-fluoro-4-methyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 174161572
(8-bromo-5-methylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 174230762
tert-butyl N-(2-bromopyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 142721523

Frequently Asked Questions

What is the IUPAC name of [5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The IUPAC name of [5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 86680732) is [5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.
What is the SMILES notation for [5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The canonical SMILES for [5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is CC(C)(C)OC(=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]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The InChIKey is LPOAEYVHJMTESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O4Si/c1-15(2,3)23-14(22)19(13(20)21)12-10(7-8-24(4,5)6)18-11(16)9-17-12/h9H,1-6H3,(H,20,21).
What are the key properties of [5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
[5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 414.33 g/mol, XLogP of 3.89, 1 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]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 86680732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).