2-tert-butyl-6-(2-methylsulfanylethylamino)pyridine-4-carboxylic acid

C13H20N2O2S — CID 113380277

IUPAC2-tert-butyl-6-(2-methylsulfanylethylamino)pyridine-4-carboxylic acid
SMILESCSCCNc1cc(C(=O)O)cc(C(C)(C)C)n1
InChIInChI=1S/C13H20N2O2S/c1-13(2,3)10-7-9(12(16)17)8-11(15-10)14-5-6-18-4/h7-8H,5-6H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyYYLDZGQKOMBZBM-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.85
Rot. Bonds5

About 2-tert-butyl-6-(2-methylsulfanylethylamino)pyridine-4-carboxylic acid

2-tert-butyl-6-(2-methylsulfanylethylamino)pyridine-4-carboxylic acid (PubChem CID 113380277) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-tert-butyl-6-(2-methylsulfanylethylamino)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-6-(2-methylsulfanylethylamino)pyridine-4-carboxylic acid
PubChem CID113380277
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-tert-butyl-6-(2-methylsulfanylethylamino)pyridine-4-carboxylic acid
SMILESCSCCNc1cc(C(=O)O)cc(C(C)(C)C)n1
InChIInChI=1S/C13H20N2O2S/c1-13(2,3)10-7-9(12(16)17)8-11(15-10)14-5-6-18-4/h7-8H,5-6H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyYYLDZGQKOMBZBM-UHFFFAOYSA-N
XLogP2.85
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-6-(pent-3-ynylamino)pyridine-4-carboxylic acid
CID 116644346
2-tert-butyl-6-[2-(1,2,4-oxadiazol-3-yl)ethylamino]pyridine-4-carboxylic acid
CID 106401037
2-tert-butyl-6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridine-4-carboxylic acid
CID 107853573
2-tert-butyl-6-(3,3-dimethylbutan-2-ylamino)pyridine-4-carboxylic acid
CID 104828594
2-tert-butyl-6-methylsulfanylpyridine-4-carboxylic acid
CID 84690011
2-(but-3-en-2-ylamino)-6-tert-butylpyridine-4-carboxylic acid
CID 113480077
2-methyl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid
CID 106429401
2-tert-butyl-6-[[2-(hydroxymethyl)cyclopentyl]amino]pyridine-4-carboxylic acid
CID 106361779
2-propan-2-yl-6-(2-prop-2-enylsulfanylethylamino)pyridine-4-carboxylic acid
CID 106429356
2-chloro-N-(2-methylsulfanylethyl)-6-(propylamino)pyridine-4-carboxamide
CID 63963791
2-(tert-butylamino)-6-(trifluoromethyl)pyridine-4-carboxylic acid
CID 165493421
2-chloro-6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carboxylic acid
CID 106248046

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(2-methylsulfanylethylamino)pyridine-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-6-(2-methylsulfanylethylamino)pyridine-4-carboxylic acid (CID 113380277) is 2-tert-butyl-6-(2-methylsulfanylethylamino)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-6-(2-methylsulfanylethylamino)pyridine-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-6-(2-methylsulfanylethylamino)pyridine-4-carboxylic acid is CSCCNc1cc(C(=O)O)cc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-6-(2-methylsulfanylethylamino)pyridine-4-carboxylic acid?
The InChIKey is YYLDZGQKOMBZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-13(2,3)10-7-9(12(16)17)8-11(15-10)14-5-6-18-4/h7-8H,5-6H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2-tert-butyl-6-(2-methylsulfanylethylamino)pyridine-4-carboxylic acid?
2-tert-butyl-6-(2-methylsulfanylethylamino)pyridine-4-carboxylic acid has a molecular weight of 268.38 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(2-methylsulfanylethylamino)pyridine-4-carboxylic acid is sourced from PubChem (CID 113380277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).