2-tert-butyl-6-(pent-3-ynylamino)pyridine-4-carboxylic acid

C15H20N2O2 — CID 116644346

IUPAC2-tert-butyl-6-(pent-3-ynylamino)pyridine-4-carboxylic acid
SMILESCC#CCCNc1cc(C(=O)O)cc(C(C)(C)C)n1
InChIInChI=1S/C15H20N2O2/c1-5-6-7-8-16-13-10-11(14(18)19)9-12(17-13)15(2,3)4/h9-10H,7-8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyCYEAVHACBNQNOO-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.90
Rot. Bonds4

About 2-tert-butyl-6-(pent-3-ynylamino)pyridine-4-carboxylic acid

2-tert-butyl-6-(pent-3-ynylamino)pyridine-4-carboxylic acid (PubChem CID 116644346) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-tert-butyl-6-(pent-3-ynylamino)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-6-(pent-3-ynylamino)pyridine-4-carboxylic acid
PubChem CID116644346
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name2-tert-butyl-6-(pent-3-ynylamino)pyridine-4-carboxylic acid
SMILESCC#CCCNc1cc(C(=O)O)cc(C(C)(C)C)n1
InChIInChI=1S/C15H20N2O2/c1-5-6-7-8-16-13-10-11(14(18)19)9-12(17-13)15(2,3)4/h9-10H,7-8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyCYEAVHACBNQNOO-UHFFFAOYSA-N
XLogP2.90
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-tert-butyl-6-(2-methylsulfanylethylamino)pyridine-4-carboxylic acid
CID 113380277
2-tert-butyl-6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridine-4-carboxylic acid
CID 107853573
2-tert-butyl-6-[2-(1,2,4-oxadiazol-3-yl)ethylamino]pyridine-4-carboxylic acid
CID 106401037
2-(pent-3-ynylamino)pyrimidine-5-carboxylic acid
CID 130550903
6-(pent-3-ynylamino)pyrazine-2-carboxylic acid
CID 116644352
2-tert-butyl-6-(3,3-dimethylbutan-2-ylamino)pyridine-4-carboxylic acid
CID 104828594
2,6-dimethyl-N-pent-3-ynylpyrimidin-4-amine
CID 116644585
6-methyl-2-(pent-3-ynylamino)pyridine-3-carboxylic acid
CID 116645397
2-(but-3-en-2-ylamino)-6-tert-butylpyridine-4-carboxylic acid
CID 113480077
2-tert-butyl-6-[[2-(hydroxymethyl)cyclopentyl]amino]pyridine-4-carboxylic acid
CID 106361779
4-bromo-5-(pent-3-ynylamino)furan-2-carboxylic acid
CID 164646535
2-tert-butyl-6-(methylamino)-N-(3-methylpentan-3-yl)pyridine-4-carboxamide
CID 106331355

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(pent-3-ynylamino)pyridine-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-6-(pent-3-ynylamino)pyridine-4-carboxylic acid (CID 116644346) is 2-tert-butyl-6-(pent-3-ynylamino)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-6-(pent-3-ynylamino)pyridine-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-6-(pent-3-ynylamino)pyridine-4-carboxylic acid is CC#CCCNc1cc(C(=O)O)cc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-6-(pent-3-ynylamino)pyridine-4-carboxylic acid?
The InChIKey is CYEAVHACBNQNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-5-6-7-8-16-13-10-11(14(18)19)9-12(17-13)15(2,3)4/h9-10H,7-8H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2-tert-butyl-6-(pent-3-ynylamino)pyridine-4-carboxylic acid?
2-tert-butyl-6-(pent-3-ynylamino)pyridine-4-carboxylic acid has a molecular weight of 260.34 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(pent-3-ynylamino)pyridine-4-carboxylic acid is sourced from PubChem (CID 116644346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).