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

C13H20N2O2S — CID 113487696

IUPAC4,6-dimethyl-2-(4-methylsulfanylbutylamino)pyridine-3-carboxylic acid
SMILESCSCCCCNc1nc(C)cc(C)c1C(=O)O
InChIInChI=1S/C13H20N2O2S/c1-9-8-10(2)15-12(11(9)13(16)17)14-6-4-5-7-18-3/h8H,4-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyKIZFWOXLEIRHMM-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.95
Rot. Bonds7

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

4,6-dimethyl-2-(4-methylsulfanylbutylamino)pyridine-3-carboxylic acid (PubChem CID 113487696) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4,6-dimethyl-2-(4-methylsulfanylbutylamino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4,6-dimethyl-2-(4-methylsulfanylbutylamino)pyridine-3-carboxylic acid
PubChem CID113487696
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name4,6-dimethyl-2-(4-methylsulfanylbutylamino)pyridine-3-carboxylic acid
SMILESCSCCCCNc1nc(C)cc(C)c1C(=O)O
InChIInChI=1S/C13H20N2O2S/c1-9-8-10(2)15-12(11(9)13(16)17)14-6-4-5-7-18-3/h8H,4-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyKIZFWOXLEIRHMM-UHFFFAOYSA-N
XLogP2.95
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,6-dimethyl-2-(4-methylsulfanylbutylamino)pyridine-3-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

4,6-dimethyl-2-(5-methylsulfanylpentylamino)pyridine-3-carboxylic acid
CID 114127926
2-(butylamino)-4,6-dimethylpyridine-3-carboxylic acid
CID 60678719
4,6-dimethyl-2-(propylamino)pyridine-3-carboxylic acid
CID 60678505
2-(2-aminoethylamino)-4,6-dimethylpyridine-3-carboxylic acid
CID 61403084
2-(3-ethoxypropylamino)-4,6-dimethylpyridine-3-carboxylic acid
CID 60677761
2-[(3-amino-3-oxopropyl)amino]-4,6-dimethylpyridine-3-carboxylic acid
CID 54896880
4,6-dimethyl-2-(2-methylsulfonylethylamino)pyridine-3-carboxylic acid
CID 61003705
4,6-dimethyl-2-(2-methylbutan-2-ylamino)pyridine-3-carboxylic acid
CID 60677525
4,6-dimethyl-2-[(3-methyl-2-propan-2-ylbutyl)amino]pyridine-3-carboxylic acid
CID 102906544
2-[(4-hydroxy-2,2-dimethylbutyl)amino]-4,6-dimethylpyridine-3-carboxylic acid
CID 114150193
4,6-dimethyl-2-(2-methylbutylamino)pyridine-3-carboxylic acid
CID 62691835
2-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-4,6-dimethylpyridine-3-carboxylic acid
CID 106278036

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-(4-methylsulfanylbutylamino)pyridine-3-carboxylic acid?
The IUPAC name of 4,6-dimethyl-2-(4-methylsulfanylbutylamino)pyridine-3-carboxylic acid (CID 113487696) is 4,6-dimethyl-2-(4-methylsulfanylbutylamino)pyridine-3-carboxylic acid.
What is the SMILES notation for 4,6-dimethyl-2-(4-methylsulfanylbutylamino)pyridine-3-carboxylic acid?
The canonical SMILES for 4,6-dimethyl-2-(4-methylsulfanylbutylamino)pyridine-3-carboxylic acid is CSCCCCNc1nc(C)cc(C)c1C(=O)O.
What is the InChIKey of 4,6-dimethyl-2-(4-methylsulfanylbutylamino)pyridine-3-carboxylic acid?
The InChIKey is KIZFWOXLEIRHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9-8-10(2)15-12(11(9)13(16)17)14-6-4-5-7-18-3/h8H,4-7H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 4,6-dimethyl-2-(4-methylsulfanylbutylamino)pyridine-3-carboxylic acid?
4,6-dimethyl-2-(4-methylsulfanylbutylamino)pyridine-3-carboxylic acid has a molecular weight of 268.38 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-(4-methylsulfanylbutylamino)pyridine-3-carboxylic acid is sourced from PubChem (CID 113487696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).