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'}

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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).