tert-butyl N-[5-(4-bromo-3-methylanilino)-2-pyridinyl]carbamate

C17H20BrN3O2 — CID 113036118

IUPACtert-butyl N-[5-(4-bromo-3-methylanilino)-2-pyridinyl]carbamate
SMILESCc1cc(Nc2ccc(NC(=O)OC(C)(C)C)nc2)ccc1Br
InChIInChI=1S/C17H20BrN3O2/c1-11-9-12(5-7-14(11)18)20-13-6-8-15(19-10-13)21-16(22)23-17(2,3)4/h5-10,20H,1-4H3,(H,19,21,22)
InChIKeyCSOLIYFJAHWNOW-UHFFFAOYSA-N
MW378.27 g/mol
LogP5.24
Rot. Bonds3

About tert-butyl N-[5-(4-bromo-3-methylanilino)-2-pyridinyl]carbamate

tert-butyl N-[5-(4-bromo-3-methylanilino)-2-pyridinyl]carbamate (PubChem CID 113036118) has the molecular formula C17H20BrN3O2 and a molecular weight of 378.27 g/mol. Its IUPAC name is tert-butyl N-[5-(4-bromo-3-methylanilino)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(4-bromo-3-methylanilino)-2-pyridinyl]carbamate
PubChem CID113036118
Molecular FormulaC17H20BrN3O2
Molecular Weight378.27 g/mol
Exact Mass377.07
IUPAC Nametert-butyl N-[5-(4-bromo-3-methylanilino)-2-pyridinyl]carbamate
SMILESCc1cc(Nc2ccc(NC(=O)OC(C)(C)C)nc2)ccc1Br
InChIInChI=1S/C17H20BrN3O2/c1-11-9-12(5-7-14(11)18)20-13-6-8-15(19-10-13)21-16(22)23-17(2,3)4/h5-10,20H,1-4H3,(H,19,21,22)
InChIKeyCSOLIYFJAHWNOW-UHFFFAOYSA-N
XLogP5.24
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.27
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[5-(3-acetamidoanilino)-2-pyridinyl]carbamate
CID 113035163
tert-butyl N-[5-(2,5-dimethylanilino)-2-pyridinyl]carbamate
CID 113032056
tert-butyl N-[5-(3-chloroanilino)-2-pyridinyl]carbamate
CID 113033323
tert-butyl N-[5-(3-cyanoanilino)-2-pyridinyl]carbamate
CID 113037201
tert-butyl N-[5-[(4,5-dibromofuran-2-yl)methylamino]-2-pyridinyl]carbamate
CID 107243072
tert-butyl N-[6-(3,5-dimethylanilino)-3-pyridinyl]carbamate
CID 113017105
tert-butyl N-[5-[4-(diethylamino)anilino]-2-pyridinyl]carbamate
CID 113035609
tert-butyl N-(4,5-dimethyl-2-pyridinyl)carbamate
CID 58477930
tert-butyl N-[5-[(5-bromo-2-pyridinyl)methylamino]-2-pyridinyl]carbamate
CID 103823822
methyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]benzoate
CID 113035292
tert-butyl N-[6-(2,4-dimethylanilino)-3-pyridinyl]carbamate
CID 113016805
tert-butyl N-[5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-pyridinyl]carbamate
CID 107243135

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(4-bromo-3-methylanilino)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-(4-bromo-3-methylanilino)-2-pyridinyl]carbamate (CID 113036118) is tert-butyl N-[5-(4-bromo-3-methylanilino)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(4-bromo-3-methylanilino)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(4-bromo-3-methylanilino)-2-pyridinyl]carbamate is Cc1cc(Nc2ccc(NC(=O)OC(C)(C)C)nc2)ccc1Br.
What is the InChIKey of tert-butyl N-[5-(4-bromo-3-methylanilino)-2-pyridinyl]carbamate?
The InChIKey is CSOLIYFJAHWNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O2/c1-11-9-12(5-7-14(11)18)20-13-6-8-15(19-10-13)21-16(22)23-17(2,3)4/h5-10,20H,1-4H3,(H,19,21,22).
What are the key properties of tert-butyl N-[5-(4-bromo-3-methylanilino)-2-pyridinyl]carbamate?
tert-butyl N-[5-(4-bromo-3-methylanilino)-2-pyridinyl]carbamate has a molecular weight of 378.27 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(4-bromo-3-methylanilino)-2-pyridinyl]carbamate is sourced from PubChem (CID 113036118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).