tert-butyl N-[2-(2,4-dibromo-5-methyl-3-pyridinyl)ethyl]carbamate

C13H18Br2N2O2 — CID 177322011

IUPACtert-butyl N-[2-(2,4-dibromo-5-methyl-3-pyridinyl)ethyl]carbamate
SMILESCc1cnc(Br)c(CCNC(=O)OC(C)(C)C)c1Br
InChIInChI=1S/C13H18Br2N2O2/c1-8-7-17-11(15)9(10(8)14)5-6-16-12(18)19-13(2,3)4/h7H,5-6H2,1-4H3,(H,16,18)
InChIKeySBSCFLSKRHQIST-UHFFFAOYSA-N
MW394.11 g/mol
LogP3.98
Rot. Bonds3

About tert-butyl N-[2-(2,4-dibromo-5-methyl-3-pyridinyl)ethyl]carbamate

tert-butyl N-[2-(2,4-dibromo-5-methyl-3-pyridinyl)ethyl]carbamate (PubChem CID 177322011) has the molecular formula C13H18Br2N2O2 and a molecular weight of 394.11 g/mol. Its IUPAC name is tert-butyl N-[2-(2,4-dibromo-5-methyl-3-pyridinyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2,4-dibromo-5-methyl-3-pyridinyl)ethyl]carbamate
PubChem CID177322011
Molecular FormulaC13H18Br2N2O2
Molecular Weight394.11 g/mol
Exact Mass391.97
IUPAC Nametert-butyl N-[2-(2,4-dibromo-5-methyl-3-pyridinyl)ethyl]carbamate
SMILESCc1cnc(Br)c(CCNC(=O)OC(C)(C)C)c1Br
InChIInChI=1S/C13H18Br2N2O2/c1-8-7-17-11(15)9(10(8)14)5-6-16-12(18)19-13(2,3)4/h7H,5-6H2,1-4H3,(H,16,18)
InChIKeySBSCFLSKRHQIST-UHFFFAOYSA-N
XLogP3.98
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.11
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(4-bromo-3,5-dimethylphenyl)ethyl]carbamate
CID 86697210
tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate
CID 86663447
tert-butyl N-[2-[(6-bromo-3-pyridinyl)amino]ethyl]carbamate
CID 103949623
tert-butyl N-(2-pyrimidin-2-ylethyl)carbamate
CID 96537570
tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate
CID 115619288
tert-butyl N-[2-[(5-bromo-2-pyridinyl)sulfanyl]ethyl]carbamate
CID 146021302
2,4,6-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzenesulfonic acid
CID 10132211
tert-butyl N-[2-(6-amino-3-pyridinyl)ethyl]carbamate
CID 86238106
tert-butyl N-(2-bromoethyl)carbamate;methane
CID 158621054
tert-butyl N-[2-[(4,5-dimethylpyrimidin-2-yl)-methylamino]ethyl]carbamate
CID 103279331
tert-butyl N-[5-[(6-bromo-3-pyridinyl)oxy]pentyl]carbamate
CID 165369012
tert-butyl N-(4,5-dimethyl-2-pyridinyl)carbamate
CID 58477930

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2,4-dibromo-5-methyl-3-pyridinyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2,4-dibromo-5-methyl-3-pyridinyl)ethyl]carbamate (CID 177322011) is tert-butyl N-[2-(2,4-dibromo-5-methyl-3-pyridinyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2,4-dibromo-5-methyl-3-pyridinyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2,4-dibromo-5-methyl-3-pyridinyl)ethyl]carbamate is Cc1cnc(Br)c(CCNC(=O)OC(C)(C)C)c1Br.
What is the InChIKey of tert-butyl N-[2-(2,4-dibromo-5-methyl-3-pyridinyl)ethyl]carbamate?
The InChIKey is SBSCFLSKRHQIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2N2O2/c1-8-7-17-11(15)9(10(8)14)5-6-16-12(18)19-13(2,3)4/h7H,5-6H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl N-[2-(2,4-dibromo-5-methyl-3-pyridinyl)ethyl]carbamate?
tert-butyl N-[2-(2,4-dibromo-5-methyl-3-pyridinyl)ethyl]carbamate has a molecular weight of 394.11 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2,4-dibromo-5-methyl-3-pyridinyl)ethyl]carbamate is sourced from PubChem (CID 177322011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).