ethyl 3-bromo-6-(pent-3-ynylamino)pyridine-2-carboxylate

C13H15BrN2O2 — CID 155593753

IUPACethyl 3-bromo-6-(pent-3-ynylamino)pyridine-2-carboxylate
SMILESCC#CCCNc1ccc(Br)c(C(=O)OCC)n1
InChIInChI=1S/C13H15BrN2O2/c1-3-5-6-9-15-11-8-7-10(14)12(16-11)13(17)18-4-2/h7-8H,4,6,9H2,1-2H3,(H,15,16)
InChIKeyWKMKSUCTIKLFAV-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.85
Rot. Bonds5

About ethyl 3-bromo-6-(pent-3-ynylamino)pyridine-2-carboxylate

ethyl 3-bromo-6-(pent-3-ynylamino)pyridine-2-carboxylate (PubChem CID 155593753) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is ethyl 3-bromo-6-(pent-3-ynylamino)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-6-(pent-3-ynylamino)pyridine-2-carboxylate
PubChem CID155593753
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Nameethyl 3-bromo-6-(pent-3-ynylamino)pyridine-2-carboxylate
SMILESCC#CCCNc1ccc(Br)c(C(=O)OCC)n1
InChIInChI=1S/C13H15BrN2O2/c1-3-5-6-9-15-11-8-7-10(14)12(16-11)13(17)18-4-2/h7-8H,4,6,9H2,1-2H3,(H,15,16)
InChIKeyWKMKSUCTIKLFAV-UHFFFAOYSA-N
XLogP2.85
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-bromo-6-(3-propan-2-yloxypropylamino)pyridine-2-carboxylate
CID 126820971
ethyl 3,6-dibromopyridine-2-carboxylate
CID 46311333
methyl 4-(pent-3-ynylamino)pyrimidine-2-carboxylate
CID 116644639
methyl 3-bromo-6-(5-chloropentylamino)pyridine-2-carboxylate
CID 164864401
ethyl 3-bromo-6-(formamidomethyl)pyridine-2-carboxylate
CID 122609586
ethyl 2-[(5,6-dibromo-2-pyridinyl)amino]acetate
CID 167740848
methyl 6-acetamido-3-bromopyridine-2-carboxylate
CID 10492453
2,6-dimethyl-N-pent-3-ynylpyrimidin-4-amine
CID 116644585
2-[2-[(5-bromo-6-methyl-2-pyridinyl)amino]ethoxy]acetamide
CID 106239798
4-bromo-N-pent-3-ynyl-1,2-thiazole-3-carboxamide
CID 164656619
ethyl 3-bromo-6-(difluoromethyl)-5-hydroxypyridine-2-carboxylate
CID 134670794
ethyl 5-amino-3-bromo-6-(difluoromethyl)pyridine-2-carboxylate
CID 134658559

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-6-(pent-3-ynylamino)pyridine-2-carboxylate?
The IUPAC name of ethyl 3-bromo-6-(pent-3-ynylamino)pyridine-2-carboxylate (CID 155593753) is ethyl 3-bromo-6-(pent-3-ynylamino)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-bromo-6-(pent-3-ynylamino)pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-bromo-6-(pent-3-ynylamino)pyridine-2-carboxylate is CC#CCCNc1ccc(Br)c(C(=O)OCC)n1.
What is the InChIKey of ethyl 3-bromo-6-(pent-3-ynylamino)pyridine-2-carboxylate?
The InChIKey is WKMKSUCTIKLFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-3-5-6-9-15-11-8-7-10(14)12(16-11)13(17)18-4-2/h7-8H,4,6,9H2,1-2H3,(H,15,16).
What are the key properties of ethyl 3-bromo-6-(pent-3-ynylamino)pyridine-2-carboxylate?
ethyl 3-bromo-6-(pent-3-ynylamino)pyridine-2-carboxylate has a molecular weight of 311.18 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-6-(pent-3-ynylamino)pyridine-2-carboxylate is sourced from PubChem (CID 155593753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).