tert-butyl N-(5-bromo-3-ethynylpyrazin-2-yl)oxycarbonylcarbamate

C12H12BrN3O4 — CID 162129001

IUPACtert-butyl N-(5-bromo-3-ethynylpyrazin-2-yl)oxycarbonylcarbamate
SMILESC#Cc1nc(Br)cnc1OC(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H12BrN3O4/c1-5-7-9(14-6-8(13)15-7)19-10(17)16-11(18)20-12(2,3)4/h1,6H,2-4H3,(H,16,17,18)
InChIKeyZIKMURGSRILFJH-UHFFFAOYSA-N
MW342.15 g/mol
LogP2.24
Rot. Bonds1

About tert-butyl N-(5-bromo-3-ethynylpyrazin-2-yl)oxycarbonylcarbamate

tert-butyl N-(5-bromo-3-ethynylpyrazin-2-yl)oxycarbonylcarbamate (PubChem CID 162129001) has the molecular formula C12H12BrN3O4 and a molecular weight of 342.15 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-3-ethynylpyrazin-2-yl)oxycarbonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-3-ethynylpyrazin-2-yl)oxycarbonylcarbamate
PubChem CID162129001
Molecular FormulaC12H12BrN3O4
Molecular Weight342.15 g/mol
Exact Mass341.00
IUPAC Nametert-butyl N-(5-bromo-3-ethynylpyrazin-2-yl)oxycarbonylcarbamate
SMILESC#Cc1nc(Br)cnc1OC(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H12BrN3O4/c1-5-7-9(14-6-8(13)15-7)19-10(17)16-11(18)20-12(2,3)4/h1,6H,2-4H3,(H,16,17,18)
InChIKeyZIKMURGSRILFJH-UHFFFAOYSA-N
XLogP2.24
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(5-bromo-3-chloro-4-ethoxy-2-pyridinyl)oxycarbonyl]carbamate
CID 154998338
tert-butyl N-[2-(5-bromo-3-methylpyrazin-2-yl)oxypropyl]carbamate
CID 167351136
tert-butyl N-(5-bromo-3-ethanimidoylpyrazin-2-yl)carbamate
CID 143774918
tert-butyl N-(2-ethynyl-3-pyridinyl)carbamate
CID 87248899
tert-butyl 4-(5-bromo-3-methylpyrazin-2-yl)oxypiperidine-1-carboxylate
CID 167350484
tert-butyl N-(2,6-dibromo-4-pyridinyl)carbamate
CID 121232345
tert-butyl N-(6-bromo-2-methyl-3-pyridinyl)carbamate
CID 75487739
tert-butyl N-[6-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 74788470
tert-butyl N-(2-amino-6-chlorophenoxy)carbonylcarbamate
CID 170155819
tert-butyl N-(5-bromo-6-methoxy-3-pyridinyl)carbamate
CID 73010774
tert-butyl N-[1-(5-bromopyrimidin-2-yl)propan-2-yl]carbamate
CID 172851620
[5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 86680732

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-3-ethynylpyrazin-2-yl)oxycarbonylcarbamate?
The IUPAC name of tert-butyl N-(5-bromo-3-ethynylpyrazin-2-yl)oxycarbonylcarbamate (CID 162129001) is tert-butyl N-(5-bromo-3-ethynylpyrazin-2-yl)oxycarbonylcarbamate.
What is the SMILES notation for tert-butyl N-(5-bromo-3-ethynylpyrazin-2-yl)oxycarbonylcarbamate?
The canonical SMILES for tert-butyl N-(5-bromo-3-ethynylpyrazin-2-yl)oxycarbonylcarbamate is C#Cc1nc(Br)cnc1OC(=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(5-bromo-3-ethynylpyrazin-2-yl)oxycarbonylcarbamate?
The InChIKey is ZIKMURGSRILFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O4/c1-5-7-9(14-6-8(13)15-7)19-10(17)16-11(18)20-12(2,3)4/h1,6H,2-4H3,(H,16,17,18).
What are the key properties of tert-butyl N-(5-bromo-3-ethynylpyrazin-2-yl)oxycarbonylcarbamate?
tert-butyl N-(5-bromo-3-ethynylpyrazin-2-yl)oxycarbonylcarbamate has a molecular weight of 342.15 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-bromo-3-ethynylpyrazin-2-yl)oxycarbonylcarbamate is sourced from PubChem (CID 162129001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).