5-amino-2-(4-ethylsulfanylbutan-2-ylamino)pyridine-3-carboxylic acid

C12H19N3O2S — CID 114047418

IUPAC5-amino-2-(4-ethylsulfanylbutan-2-ylamino)pyridine-3-carboxylic acid
SMILESCCSCCC(C)Nc1ncc(N)cc1C(=O)O
InChIInChI=1S/C12H19N3O2S/c1-3-18-5-4-8(2)15-11-10(12(16)17)6-9(13)7-14-11/h6-8H,3-5,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySYGFBNUVIHPQSA-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.31
Rot. Bonds7

About 5-amino-2-(4-ethylsulfanylbutan-2-ylamino)pyridine-3-carboxylic acid

5-amino-2-(4-ethylsulfanylbutan-2-ylamino)pyridine-3-carboxylic acid (PubChem CID 114047418) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 5-amino-2-(4-ethylsulfanylbutan-2-ylamino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-2-(4-ethylsulfanylbutan-2-ylamino)pyridine-3-carboxylic acid
PubChem CID114047418
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name5-amino-2-(4-ethylsulfanylbutan-2-ylamino)pyridine-3-carboxylic acid
SMILESCCSCCC(C)Nc1ncc(N)cc1C(=O)O
InChIInChI=1S/C12H19N3O2S/c1-3-18-5-4-8(2)15-11-10(12(16)17)6-9(13)7-14-11/h6-8H,3-5,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySYGFBNUVIHPQSA-UHFFFAOYSA-N
XLogP2.31
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(4-hydroxybutan-2-ylamino)pyridine-3-carboxamide
CID 83177593
5-amino-2-(2-methylpropylamino)pyridine-3-carboxylic acid
CID 82470655
5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzamide
CID 107196840
5-amino-2-(4-methoxybutan-2-ylamino)pyridine-3-carboxamide
CID 64600483
methyl 5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzoate
CID 107196839
5-amino-2-[(2-ethyl-2-methylsulfanylbutyl)amino]pyridine-3-carboxylic acid
CID 114117482
2-amino-5-chloro-N-(4-ethylsulfanylbutan-2-yl)pyridine-4-carboxamide
CID 114924724
5-chloro-4-N-(4-ethylsulfanylbutan-2-yl)pyrimidine-4,6-diamine
CID 106812170
5-amino-2-(octylamino)pyridine-3-carboxylic acid
CID 114047314
methyl 5-amino-2-[(4-amino-4-oxobutan-2-yl)amino]pyridine-3-carboxylate
CID 114047408
5-amino-N-(3-ethylsulfanylpropyl)-2-methylpyridine-3-carboxamide
CID 114247736
5-amino-3-chloro-2-(4-methylsulfanylbutan-2-ylamino)benzoic acid
CID 107196717

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-ethylsulfanylbutan-2-ylamino)pyridine-3-carboxylic acid?
The IUPAC name of 5-amino-2-(4-ethylsulfanylbutan-2-ylamino)pyridine-3-carboxylic acid (CID 114047418) is 5-amino-2-(4-ethylsulfanylbutan-2-ylamino)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-amino-2-(4-ethylsulfanylbutan-2-ylamino)pyridine-3-carboxylic acid?
The canonical SMILES for 5-amino-2-(4-ethylsulfanylbutan-2-ylamino)pyridine-3-carboxylic acid is CCSCCC(C)Nc1ncc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-(4-ethylsulfanylbutan-2-ylamino)pyridine-3-carboxylic acid?
The InChIKey is SYGFBNUVIHPQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-3-18-5-4-8(2)15-11-10(12(16)17)6-9(13)7-14-11/h6-8H,3-5,13H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 5-amino-2-(4-ethylsulfanylbutan-2-ylamino)pyridine-3-carboxylic acid?
5-amino-2-(4-ethylsulfanylbutan-2-ylamino)pyridine-3-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-ethylsulfanylbutan-2-ylamino)pyridine-3-carboxylic acid is sourced from PubChem (CID 114047418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).