2-chloro-6-(hex-5-ynylamino)pyridine-4-carboxylic acid

C12H13ClN2O2 — CID 106213782

IUPAC2-chloro-6-(hex-5-ynylamino)pyridine-4-carboxylic acid
SMILESC#CCCCCNc1cc(C(=O)O)cc(Cl)n1
InChIInChI=1S/C12H13ClN2O2/c1-2-3-4-5-6-14-11-8-9(12(16)17)7-10(13)15-11/h1,7-8H,3-6H2,(H,14,15)(H,16,17)
InChIKeyQSPJUFRWEDAVAK-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.65
Rot. Bonds6

About 2-chloro-6-(hex-5-ynylamino)pyridine-4-carboxylic acid

2-chloro-6-(hex-5-ynylamino)pyridine-4-carboxylic acid (PubChem CID 106213782) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-chloro-6-(hex-5-ynylamino)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-(hex-5-ynylamino)pyridine-4-carboxylic acid
PubChem CID106213782
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name2-chloro-6-(hex-5-ynylamino)pyridine-4-carboxylic acid
SMILESC#CCCCCNc1cc(C(=O)O)cc(Cl)n1
InChIInChI=1S/C12H13ClN2O2/c1-2-3-4-5-6-14-11-8-9(12(16)17)7-10(13)15-11/h1,7-8H,3-6H2,(H,14,15)(H,16,17)
InChIKeyQSPJUFRWEDAVAK-UHFFFAOYSA-N
XLogP2.65
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-6-(hex-5-ynylamino)pyridine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-6-(pent-4-ynylamino)pyridine-4-carboxylic acid
CID 106222382
2-[(4-amino-4-oxobutyl)amino]-6-chloropyridine-4-carboxylic acid
CID 60864506
2-chloro-6-[3-(dimethylamino)propylamino]pyridine-4-carboxylic acid
CID 43166600
6-chloro-N-hex-5-ynylpyrazin-2-amine
CID 103757390
2-[(3-amino-3-oxopropyl)amino]-6-chloropyridine-4-carboxylic acid
CID 43553797
2-chloro-6-(2-sulfamoylethylamino)pyridine-4-carboxylic acid
CID 43552562
6-chloro-N-pent-4-ynyl-4-(trifluoromethyl)pyridin-2-amine
CID 106223110
2-chloro-6-[2-(methanesulfonamido)ethylamino]pyridine-4-carboxylic acid
CID 43546272
6-(hex-5-ynylamino)pyridine-2-carboxylic acid
CID 106213743
2-tert-butyl-6-chloro-N-pent-4-ynylpyrimidin-4-amine
CID 106223105
6-chloro-N-pent-4-ynyl-2-phenylpyrimidin-4-amine
CID 106223074
2-chloro-6-(2-methylprop-2-enylamino)pyridine-4-carboxylic acid
CID 114617465

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(hex-5-ynylamino)pyridine-4-carboxylic acid?
The IUPAC name of 2-chloro-6-(hex-5-ynylamino)pyridine-4-carboxylic acid (CID 106213782) is 2-chloro-6-(hex-5-ynylamino)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-6-(hex-5-ynylamino)pyridine-4-carboxylic acid?
The canonical SMILES for 2-chloro-6-(hex-5-ynylamino)pyridine-4-carboxylic acid is C#CCCCCNc1cc(C(=O)O)cc(Cl)n1.
What is the InChIKey of 2-chloro-6-(hex-5-ynylamino)pyridine-4-carboxylic acid?
The InChIKey is QSPJUFRWEDAVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-2-3-4-5-6-14-11-8-9(12(16)17)7-10(13)15-11/h1,7-8H,3-6H2,(H,14,15)(H,16,17).
What are the key properties of 2-chloro-6-(hex-5-ynylamino)pyridine-4-carboxylic acid?
2-chloro-6-(hex-5-ynylamino)pyridine-4-carboxylic acid has a molecular weight of 252.70 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(hex-5-ynylamino)pyridine-4-carboxylic acid is sourced from PubChem (CID 106213782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).