tert-butyl N-(3-bromo-6-chloropyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C14H19BrClN3O4 — CID 118248910

IUPACtert-butyl N-(3-bromo-6-chloropyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(Cl)cnc1Br
InChIInChI=1S/C14H19BrClN3O4/c1-13(2,3)22-11(20)19(12(21)23-14(4,5)6)10-9(15)17-7-8(16)18-10/h7H,1-6H3
InChIKeyLIMIFHLJRCAHSD-UHFFFAOYSA-N
MW408.68 g/mol
LogP4.57
Rot. Bonds1

About tert-butyl N-(3-bromo-6-chloropyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(3-bromo-6-chloropyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 118248910) has the molecular formula C14H19BrClN3O4 and a molecular weight of 408.68 g/mol. Its IUPAC name is tert-butyl N-(3-bromo-6-chloropyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-bromo-6-chloropyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID118248910
Molecular FormulaC14H19BrClN3O4
Molecular Weight408.68 g/mol
Exact Mass407.02
IUPAC Nametert-butyl N-(3-bromo-6-chloropyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(Cl)cnc1Br
InChIInChI=1S/C14H19BrClN3O4/c1-13(2,3)22-11(20)19(12(21)23-14(4,5)6)10-9(15)17-7-8(16)18-10/h7H,1-6H3
InChIKeyLIMIFHLJRCAHSD-UHFFFAOYSA-N
XLogP4.57
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.68
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromo-6-chloropyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(3-bromo-6-chloropyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 118248910) is tert-butyl N-(3-bromo-6-chloropyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-bromo-6-chloropyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(3-bromo-6-chloropyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(Cl)cnc1Br.
What is the InChIKey of tert-butyl N-(3-bromo-6-chloropyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is LIMIFHLJRCAHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClN3O4/c1-13(2,3)22-11(20)19(12(21)23-14(4,5)6)10-9(15)17-7-8(16)18-10/h7H,1-6H3.
What are the key properties of tert-butyl N-(3-bromo-6-chloropyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(3-bromo-6-chloropyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 408.68 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-bromo-6-chloropyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 118248910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).