4,6-dimethyl-2-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid

C13H18N2O2S — CID 80585482

IUPAC4,6-dimethyl-2-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(NCC2CCCS2)n1
InChIInChI=1S/C13H18N2O2S/c1-8-6-9(2)15-12(11(8)13(16)17)14-7-10-4-3-5-18-10/h6,10H,3-5,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyIXNSNJJHVQLGFG-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.70
Rot. Bonds4

About 4,6-dimethyl-2-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid

4,6-dimethyl-2-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid (PubChem CID 80585482) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 4,6-dimethyl-2-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4,6-dimethyl-2-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid
PubChem CID80585482
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name4,6-dimethyl-2-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(NCC2CCCS2)n1
InChIInChI=1S/C13H18N2O2S/c1-8-6-9(2)15-12(11(8)13(16)17)14-7-10-4-3-5-18-10/h6,10H,3-5,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyIXNSNJJHVQLGFG-UHFFFAOYSA-N
XLogP2.70
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclopentylmethylamino)-4,6-dimethylpyridine-3-carboxylic acid
CID 61004045
2,6-dimethyl-4-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid
CID 81053777
2-[(1,1-dioxothiolan-2-yl)methylamino]-4,6-dimethylpyridine-3-carboxylic acid
CID 81040091
2-(cyclobutylamino)-4,6-dimethylpyridine-3-carboxylic acid
CID 62414994
4,6-dimethyl-2-(propylamino)pyridine-3-carboxylic acid
CID 60678505
3-methyl-4-(thiolan-2-ylmethylamino)benzoic acid
CID 80585481
4,6-dimethyl-2-[(1-methylcyclopentyl)methylamino]pyridine-3-carboxylic acid
CID 63829797
2-(2-aminoethylamino)-4,6-dimethylpyridine-3-carboxylic acid
CID 61403084
2-(thiolan-2-ylmethylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
CID 80587056
2-(butylamino)-4,6-dimethylpyridine-3-carboxylic acid
CID 60678719
2-[(2-hydroxycyclohexyl)amino]-4,6-dimethylpyridine-3-carboxylic acid
CID 114093951
2-[(3-amino-3-oxopropyl)amino]-4,6-dimethylpyridine-3-carboxylic acid
CID 54896880

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid?
The IUPAC name of 4,6-dimethyl-2-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid (CID 80585482) is 4,6-dimethyl-2-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid.
What is the SMILES notation for 4,6-dimethyl-2-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid?
The canonical SMILES for 4,6-dimethyl-2-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid is Cc1cc(C)c(C(=O)O)c(NCC2CCCS2)n1.
What is the InChIKey of 4,6-dimethyl-2-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid?
The InChIKey is IXNSNJJHVQLGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-8-6-9(2)15-12(11(8)13(16)17)14-7-10-4-3-5-18-10/h6,10H,3-5,7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4,6-dimethyl-2-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid?
4,6-dimethyl-2-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid has a molecular weight of 266.37 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid is sourced from PubChem (CID 80585482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).