5-amino-2-[(2-ethyl-2-methylsulfanylbutyl)amino]pyridine-3-carboxylic acid

C13H21N3O2S — CID 114117482

IUPAC5-amino-2-[(2-ethyl-2-methylsulfanylbutyl)amino]pyridine-3-carboxylic acid
SMILESCCC(CC)(CNc1ncc(N)cc1C(=O)O)SC
InChIInChI=1S/C13H21N3O2S/c1-4-13(5-2,19-3)8-16-11-10(12(17)18)6-9(14)7-15-11/h6-7H,4-5,8,14H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyCSRJWHBJNJHYCG-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.70
Rot. Bonds7

About 5-amino-2-[(2-ethyl-2-methylsulfanylbutyl)amino]pyridine-3-carboxylic acid

5-amino-2-[(2-ethyl-2-methylsulfanylbutyl)amino]pyridine-3-carboxylic acid (PubChem CID 114117482) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 5-amino-2-[(2-ethyl-2-methylsulfanylbutyl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-2-[(2-ethyl-2-methylsulfanylbutyl)amino]pyridine-3-carboxylic acid
PubChem CID114117482
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name5-amino-2-[(2-ethyl-2-methylsulfanylbutyl)amino]pyridine-3-carboxylic acid
SMILESCCC(CC)(CNc1ncc(N)cc1C(=O)O)SC
InChIInChI=1S/C13H21N3O2S/c1-4-13(5-2,19-3)8-16-11-10(12(17)18)6-9(14)7-15-11/h6-7H,4-5,8,14H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyCSRJWHBJNJHYCG-UHFFFAOYSA-N
XLogP2.70
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-2-(2-methylpropylamino)pyridine-3-carboxylic acid
CID 82470655
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CID 114047314
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CID 82477976
5-amino-2-ethylpyridine-3-carboxylic acid
CID 84652342
5-amino-2-(ethylamino)pyridine-3-carboxamide
CID 61357419
5-amino-2-(4-ethylsulfanylbutan-2-ylamino)pyridine-3-carboxylic acid
CID 114047418
5-amino-2-[3-(2-methoxyethoxy)propylamino]pyridine-3-carboxylic acid
CID 114098601
5-amino-2-[(2-methylcyclopentyl)methylamino]pyridine-3-carboxylic acid
CID 114047478
5-amino-2-anilinopyridine-3-carboxylic acid
CID 82474001
5-amino-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridine-3-carboxylic acid
CID 106422564
5-amino-2-(furan-2-ylmethylamino)pyridine-3-carboxylic acid
CID 82475430
5-amino-2-[(4-methylsulfanylcyclohexyl)amino]pyridine-3-carboxylic acid
CID 114124374

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(2-ethyl-2-methylsulfanylbutyl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 5-amino-2-[(2-ethyl-2-methylsulfanylbutyl)amino]pyridine-3-carboxylic acid (CID 114117482) is 5-amino-2-[(2-ethyl-2-methylsulfanylbutyl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-amino-2-[(2-ethyl-2-methylsulfanylbutyl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-amino-2-[(2-ethyl-2-methylsulfanylbutyl)amino]pyridine-3-carboxylic acid is CCC(CC)(CNc1ncc(N)cc1C(=O)O)SC.
What is the InChIKey of 5-amino-2-[(2-ethyl-2-methylsulfanylbutyl)amino]pyridine-3-carboxylic acid?
The InChIKey is CSRJWHBJNJHYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-4-13(5-2,19-3)8-16-11-10(12(17)18)6-9(14)7-15-11/h6-7H,4-5,8,14H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 5-amino-2-[(2-ethyl-2-methylsulfanylbutyl)amino]pyridine-3-carboxylic acid?
5-amino-2-[(2-ethyl-2-methylsulfanylbutyl)amino]pyridine-3-carboxylic acid has a molecular weight of 283.40 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(2-ethyl-2-methylsulfanylbutyl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 114117482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).