5-amino-2-[(4-methylsulfanylcyclohexyl)amino]pyridine-3-carboxylic acid

C13H19N3O2S — CID 114124374

IUPAC5-amino-2-[(4-methylsulfanylcyclohexyl)amino]pyridine-3-carboxylic acid
SMILESCSC1CCC(Nc2ncc(N)cc2C(=O)O)CC1
InChIInChI=1S/C13H19N3O2S/c1-19-10-4-2-9(3-5-10)16-12-11(13(17)18)6-8(14)7-15-12/h6-7,9-10H,2-5,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyNURIWOCBRAUILS-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.45
Rot. Bonds4

About 5-amino-2-[(4-methylsulfanylcyclohexyl)amino]pyridine-3-carboxylic acid

5-amino-2-[(4-methylsulfanylcyclohexyl)amino]pyridine-3-carboxylic acid (PubChem CID 114124374) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 5-amino-2-[(4-methylsulfanylcyclohexyl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-2-[(4-methylsulfanylcyclohexyl)amino]pyridine-3-carboxylic acid
PubChem CID114124374
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name5-amino-2-[(4-methylsulfanylcyclohexyl)amino]pyridine-3-carboxylic acid
SMILESCSC1CCC(Nc2ncc(N)cc2C(=O)O)CC1
InChIInChI=1S/C13H19N3O2S/c1-19-10-4-2-9(3-5-10)16-12-11(13(17)18)6-8(14)7-15-12/h6-7,9-10H,2-5,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyNURIWOCBRAUILS-UHFFFAOYSA-N
XLogP2.45
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(4-methylsulfanylcyclohexyl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 5-amino-2-[(4-methylsulfanylcyclohexyl)amino]pyridine-3-carboxylic acid (CID 114124374) is 5-amino-2-[(4-methylsulfanylcyclohexyl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-amino-2-[(4-methylsulfanylcyclohexyl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-amino-2-[(4-methylsulfanylcyclohexyl)amino]pyridine-3-carboxylic acid is CSC1CCC(Nc2ncc(N)cc2C(=O)O)CC1.
What is the InChIKey of 5-amino-2-[(4-methylsulfanylcyclohexyl)amino]pyridine-3-carboxylic acid?
The InChIKey is NURIWOCBRAUILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-19-10-4-2-9(3-5-10)16-12-11(13(17)18)6-8(14)7-15-12/h6-7,9-10H,2-5,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-amino-2-[(4-methylsulfanylcyclohexyl)amino]pyridine-3-carboxylic acid?
5-amino-2-[(4-methylsulfanylcyclohexyl)amino]pyridine-3-carboxylic acid has a molecular weight of 281.38 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(4-methylsulfanylcyclohexyl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 114124374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).