tert-butyl N-[5-[(4,5-dibromofuran-2-yl)methylamino]-2-pyridinyl]carbamate

C15H17Br2N3O3 — CID 107243072

IUPACtert-butyl N-[5-[(4,5-dibromofuran-2-yl)methylamino]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NCc2cc(Br)c(Br)o2)cn1
InChIInChI=1S/C15H17Br2N3O3/c1-15(2,3)23-14(21)20-12-5-4-9(7-19-12)18-8-10-6-11(16)13(17)22-10/h4-7,18H,8H2,1-3H3,(H,19,20,21)
InChIKeyVCFSXDODLAUAAD-UHFFFAOYSA-N
MW447.13 g/mol
LogP5.16
Rot. Bonds4

About tert-butyl N-[5-[(4,5-dibromofuran-2-yl)methylamino]-2-pyridinyl]carbamate

tert-butyl N-[5-[(4,5-dibromofuran-2-yl)methylamino]-2-pyridinyl]carbamate (PubChem CID 107243072) has the molecular formula C15H17Br2N3O3 and a molecular weight of 447.13 g/mol. Its IUPAC name is tert-butyl N-[5-[(4,5-dibromofuran-2-yl)methylamino]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(4,5-dibromofuran-2-yl)methylamino]-2-pyridinyl]carbamate
PubChem CID107243072
Molecular FormulaC15H17Br2N3O3
Molecular Weight447.13 g/mol
Exact Mass444.96
IUPAC Nametert-butyl N-[5-[(4,5-dibromofuran-2-yl)methylamino]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NCc2cc(Br)c(Br)o2)cn1
InChIInChI=1S/C15H17Br2N3O3/c1-15(2,3)23-14(21)20-12-5-4-9(7-19-12)18-8-10-6-11(16)13(17)22-10/h4-7,18H,8H2,1-3H3,(H,19,20,21)
InChIKeyVCFSXDODLAUAAD-UHFFFAOYSA-N
XLogP5.16
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.13
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[5-[(5-bromo-2-pyridinyl)methylamino]-2-pyridinyl]carbamate
CID 103823822
tert-butyl N-[5-(4-bromo-3-methylanilino)-2-pyridinyl]carbamate
CID 113036118
tert-butyl N-[5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-pyridinyl]carbamate
CID 103823852
tert-butyl N-[5-[(2-aminophenyl)methylamino]-2-pyridinyl]carbamate
CID 107243153
tert-butyl N-[5-[(5-chlorothiophen-2-yl)methylamino]-2-pyridinyl]carbamate
CID 103823865
tert-butyl N-[5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-pyridinyl]carbamate
CID 107243135
tert-butyl N-[5-[(2-ethylpyrazol-3-yl)methylamino]-2-pyridinyl]carbamate
CID 103845203
tert-butyl N-[5-[(1-methoxy-3-methylbutan-2-yl)amino]-2-pyridinyl]carbamate
CID 103936619
tert-butyl N-[5-(3-acetamidoanilino)-2-pyridinyl]carbamate
CID 113035163
tert-butyl N-[5-[(1-methylpiperidin-4-yl)methylamino]-2-pyridinyl]carbamate
CID 107243097
tert-butyl N-[6-(3,5-dimethylanilino)-3-pyridinyl]carbamate
CID 113017105
methyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]butanoate
CID 107243083

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(4,5-dibromofuran-2-yl)methylamino]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(4,5-dibromofuran-2-yl)methylamino]-2-pyridinyl]carbamate (CID 107243072) is tert-butyl N-[5-[(4,5-dibromofuran-2-yl)methylamino]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(4,5-dibromofuran-2-yl)methylamino]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(4,5-dibromofuran-2-yl)methylamino]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(NCc2cc(Br)c(Br)o2)cn1.
What is the InChIKey of tert-butyl N-[5-[(4,5-dibromofuran-2-yl)methylamino]-2-pyridinyl]carbamate?
The InChIKey is VCFSXDODLAUAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2N3O3/c1-15(2,3)23-14(21)20-12-5-4-9(7-19-12)18-8-10-6-11(16)13(17)22-10/h4-7,18H,8H2,1-3H3,(H,19,20,21).
What are the key properties of tert-butyl N-[5-[(4,5-dibromofuran-2-yl)methylamino]-2-pyridinyl]carbamate?
tert-butyl N-[5-[(4,5-dibromofuran-2-yl)methylamino]-2-pyridinyl]carbamate has a molecular weight of 447.13 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(4,5-dibromofuran-2-yl)methylamino]-2-pyridinyl]carbamate is sourced from PubChem (CID 107243072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).