tert-butyl 4-(5-bromo-2-oxo-1H-pyrazin-3-yl)piperazine-1-carboxylate

C13H19BrN4O3 — CID 146251961

IUPACtert-butyl 4-(5-bromo-2-oxo-1H-pyrazin-3-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(Br)c[nH]c2=O)CC1
InChIInChI=1S/C13H19BrN4O3/c1-13(2,3)21-12(20)18-6-4-17(5-7-18)10-11(19)15-8-9(14)16-10/h8H,4-7H2,1-3H3,(H,15,19)
InChIKeyDROHTJHKPWUEOY-UHFFFAOYSA-N
MW359.22 g/mol
LogP1.59
Rot. Bonds1

About tert-butyl 4-(5-bromo-2-oxo-1H-pyrazin-3-yl)piperazine-1-carboxylate

tert-butyl 4-(5-bromo-2-oxo-1H-pyrazin-3-yl)piperazine-1-carboxylate (PubChem CID 146251961) has the molecular formula C13H19BrN4O3 and a molecular weight of 359.22 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-2-oxo-1H-pyrazin-3-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-2-oxo-1H-pyrazin-3-yl)piperazine-1-carboxylate
PubChem CID146251961
Molecular FormulaC13H19BrN4O3
Molecular Weight359.22 g/mol
Exact Mass358.06
IUPAC Nametert-butyl 4-(5-bromo-2-oxo-1H-pyrazin-3-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(Br)c[nH]c2=O)CC1
InChIInChI=1S/C13H19BrN4O3/c1-13(2,3)21-12(20)18-6-4-17(5-7-18)10-11(19)15-8-9(14)16-10/h8H,4-7H2,1-3H3,(H,15,19)
InChIKeyDROHTJHKPWUEOY-UHFFFAOYSA-N
XLogP1.59
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 146251951
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tert-butyl 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylate
CID 91527425
tert-butyl 4-(5-bromo-2-methoxy-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 155344815
tert-butyl 4-(5-bromo-3-hydrazinylpyrazin-2-yl)piperazine-1-carboxylate
CID 58447020
tert-butyl 4-(3-bromo-4-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 176508616
tert-butyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 46739269
tert-butyl 4-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)piperazine-1-carboxylate
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tert-butyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate
CID 58229734
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 169205005

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-2-oxo-1H-pyrazin-3-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromo-2-oxo-1H-pyrazin-3-yl)piperazine-1-carboxylate (CID 146251961) is tert-butyl 4-(5-bromo-2-oxo-1H-pyrazin-3-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromo-2-oxo-1H-pyrazin-3-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromo-2-oxo-1H-pyrazin-3-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(Br)c[nH]c2=O)CC1.
What is the InChIKey of tert-butyl 4-(5-bromo-2-oxo-1H-pyrazin-3-yl)piperazine-1-carboxylate?
The InChIKey is DROHTJHKPWUEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O3/c1-13(2,3)21-12(20)18-6-4-17(5-7-18)10-11(19)15-8-9(14)16-10/h8H,4-7H2,1-3H3,(H,15,19).
What are the key properties of tert-butyl 4-(5-bromo-2-oxo-1H-pyrazin-3-yl)piperazine-1-carboxylate?
tert-butyl 4-(5-bromo-2-oxo-1H-pyrazin-3-yl)piperazine-1-carboxylate has a molecular weight of 359.22 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-2-oxo-1H-pyrazin-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 146251961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).