2-chloro-6-[(2-methylsulfanylcyclohexyl)amino]pyridine-4-carboxylic acid

C13H17ClN2O2S — CID 114123522

IUPAC2-chloro-6-[(2-methylsulfanylcyclohexyl)amino]pyridine-4-carboxylic acid
SMILESCSC1CCCCC1Nc1cc(C(=O)O)cc(Cl)n1
InChIInChI=1S/C13H17ClN2O2S/c1-19-10-5-3-2-4-9(10)15-12-7-8(13(17)18)6-11(14)16-12/h6-7,9-10H,2-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyLAFLRERXMPCFNQ-UHFFFAOYSA-N
MW300.81 g/mol
LogP3.52
Rot. Bonds4

About 2-chloro-6-[(2-methylsulfanylcyclohexyl)amino]pyridine-4-carboxylic acid

2-chloro-6-[(2-methylsulfanylcyclohexyl)amino]pyridine-4-carboxylic acid (PubChem CID 114123522) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 2-chloro-6-[(2-methylsulfanylcyclohexyl)amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-[(2-methylsulfanylcyclohexyl)amino]pyridine-4-carboxylic acid
PubChem CID114123522
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name2-chloro-6-[(2-methylsulfanylcyclohexyl)amino]pyridine-4-carboxylic acid
SMILESCSC1CCCCC1Nc1cc(C(=O)O)cc(Cl)n1
InChIInChI=1S/C13H17ClN2O2S/c1-19-10-5-3-2-4-9(10)15-12-7-8(13(17)18)6-11(14)16-12/h6-7,9-10H,2-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyLAFLRERXMPCFNQ-UHFFFAOYSA-N
XLogP3.52
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-N-(2-methylsulfanylcyclopentyl)pyridine-2,4-diamine
CID 104924476
6-chloro-N-(2-methylsulfanylcyclopentyl)pyrazin-2-amine
CID 103704052
2-chloro-6-[(2,2-dimethylcyclohexyl)amino]pyridine-4-carboxylic acid
CID 79878433
3-[(2-methylsulfanylcyclohexyl)carbamoyl]benzoic acid
CID 103866458
2-chloro-6-[(3-methylcyclopentyl)amino]pyridine-4-carboxylic acid
CID 114546957
2-chloro-6-(1-cyclohexylethylamino)pyridine-4-carboxylic acid
CID 63538856
2-chloro-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-4-carboxylic acid
CID 54949787
6-[(2-methylsulfanylcyclohexyl)amino]pyridazine-3-carboxamide
CID 103715276
2-chloro-6-[(1,1-dioxothian-3-yl)amino]pyridine-4-carboxylic acid
CID 63922375
2-chloro-6-(1-cyclopropylethylamino)pyridine-4-carboxylic acid
CID 43533609
5-[(2-methylsulfanylcyclohexyl)amino]pyridine-2-carboxylic acid
CID 114123524
2-chloro-N-(2-methylsulfanylcyclohexyl)furan-3-carboxamide
CID 106812109

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(2-methylsulfanylcyclohexyl)amino]pyridine-4-carboxylic acid?
The IUPAC name of 2-chloro-6-[(2-methylsulfanylcyclohexyl)amino]pyridine-4-carboxylic acid (CID 114123522) is 2-chloro-6-[(2-methylsulfanylcyclohexyl)amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-6-[(2-methylsulfanylcyclohexyl)amino]pyridine-4-carboxylic acid?
The canonical SMILES for 2-chloro-6-[(2-methylsulfanylcyclohexyl)amino]pyridine-4-carboxylic acid is CSC1CCCCC1Nc1cc(C(=O)O)cc(Cl)n1.
What is the InChIKey of 2-chloro-6-[(2-methylsulfanylcyclohexyl)amino]pyridine-4-carboxylic acid?
The InChIKey is LAFLRERXMPCFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-19-10-5-3-2-4-9(10)15-12-7-8(13(17)18)6-11(14)16-12/h6-7,9-10H,2-5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-chloro-6-[(2-methylsulfanylcyclohexyl)amino]pyridine-4-carboxylic acid?
2-chloro-6-[(2-methylsulfanylcyclohexyl)amino]pyridine-4-carboxylic acid has a molecular weight of 300.81 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(2-methylsulfanylcyclohexyl)amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 114123522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).