4,6-dimethyl-2-(5-methylsulfanylpentylamino)pyridine-3-carboxylic acid

C14H22N2O2S — CID 114127926

IUPAC4,6-dimethyl-2-(5-methylsulfanylpentylamino)pyridine-3-carboxylic acid
SMILESCSCCCCCNc1nc(C)cc(C)c1C(=O)O
InChIInChI=1S/C14H22N2O2S/c1-10-9-11(2)16-13(12(10)14(17)18)15-7-5-4-6-8-19-3/h9H,4-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyPDCBLMORKYMFOT-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.34
Rot. Bonds8

About 4,6-dimethyl-2-(5-methylsulfanylpentylamino)pyridine-3-carboxylic acid

4,6-dimethyl-2-(5-methylsulfanylpentylamino)pyridine-3-carboxylic acid (PubChem CID 114127926) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 4,6-dimethyl-2-(5-methylsulfanylpentylamino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4,6-dimethyl-2-(5-methylsulfanylpentylamino)pyridine-3-carboxylic acid
PubChem CID114127926
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name4,6-dimethyl-2-(5-methylsulfanylpentylamino)pyridine-3-carboxylic acid
SMILESCSCCCCCNc1nc(C)cc(C)c1C(=O)O
InChIInChI=1S/C14H22N2O2S/c1-10-9-11(2)16-13(12(10)14(17)18)15-7-5-4-6-8-19-3/h9H,4-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyPDCBLMORKYMFOT-UHFFFAOYSA-N
XLogP3.34
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.34
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-(5-methylsulfanylpentylamino)pyridine-3-carboxylic acid?
The IUPAC name of 4,6-dimethyl-2-(5-methylsulfanylpentylamino)pyridine-3-carboxylic acid (CID 114127926) is 4,6-dimethyl-2-(5-methylsulfanylpentylamino)pyridine-3-carboxylic acid.
What is the SMILES notation for 4,6-dimethyl-2-(5-methylsulfanylpentylamino)pyridine-3-carboxylic acid?
The canonical SMILES for 4,6-dimethyl-2-(5-methylsulfanylpentylamino)pyridine-3-carboxylic acid is CSCCCCCNc1nc(C)cc(C)c1C(=O)O.
What is the InChIKey of 4,6-dimethyl-2-(5-methylsulfanylpentylamino)pyridine-3-carboxylic acid?
The InChIKey is PDCBLMORKYMFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-10-9-11(2)16-13(12(10)14(17)18)15-7-5-4-6-8-19-3/h9H,4-8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4,6-dimethyl-2-(5-methylsulfanylpentylamino)pyridine-3-carboxylic acid?
4,6-dimethyl-2-(5-methylsulfanylpentylamino)pyridine-3-carboxylic acid has a molecular weight of 282.41 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-(5-methylsulfanylpentylamino)pyridine-3-carboxylic acid is sourced from PubChem (CID 114127926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).