2-chloro-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid

C11H15ClN2O3S — CID 114152086

IUPAC2-chloro-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid
SMILESCSC(CO)C(C)Nc1cc(C(=O)O)cc(Cl)n1
InChIInChI=1S/C11H15ClN2O3S/c1-6(8(5-15)18-2)13-10-4-7(11(16)17)3-9(12)14-10/h3-4,6,8,15H,5H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyMKKXIOZRIJPMSS-UHFFFAOYSA-N
MW290.77 g/mol
LogP1.96
Rot. Bonds6

About 2-chloro-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid

2-chloro-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid (PubChem CID 114152086) has the molecular formula C11H15ClN2O3S and a molecular weight of 290.77 g/mol. Its IUPAC name is 2-chloro-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid
PubChem CID114152086
Molecular FormulaC11H15ClN2O3S
Molecular Weight290.77 g/mol
Exact Mass290.05
IUPAC Name2-chloro-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid
SMILESCSC(CO)C(C)Nc1cc(C(=O)O)cc(Cl)n1
InChIInChI=1S/C11H15ClN2O3S/c1-6(8(5-15)18-2)13-10-4-7(11(16)17)3-9(12)14-10/h3-4,6,8,15H,5H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyMKKXIOZRIJPMSS-UHFFFAOYSA-N
XLogP1.96
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(butan-2-ylamino)-6-chloropyridine-4-carboxylic acid
CID 21430349
2,6-dichloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyridine-4-carboxamide
CID 103801255
2-chloro-6-(4,4,4-trifluorobutan-2-ylamino)pyridine-4-carboxylic acid
CID 114131107
2-chloro-6-[1-(dimethylamino)propan-2-ylamino]pyridine-4-carboxylic acid
CID 82939267
methyl 4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-6-methylpyrimidine-2-carboxylate
CID 106158982
2-(but-3-yn-2-ylamino)-6-chloropyridine-4-carboxylic acid
CID 114417592
6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylpyridine-3-carboxylic acid
CID 106161963
2-chloro-6-[(1-methoxy-3-methylbutan-2-yl)amino]pyridine-4-carboxylic acid
CID 65048396
2-chloro-6-ethyl-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)pyridine-4-carboxamide
CID 106156530
2-chloro-6-(1-cyclopropylethylamino)pyridine-4-carboxylic acid
CID 43533609
2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-chloropyridine-4-carboxylic acid
CID 114176382
3-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol
CID 103819994

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid?
The IUPAC name of 2-chloro-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid (CID 114152086) is 2-chloro-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid?
The canonical SMILES for 2-chloro-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid is CSC(CO)C(C)Nc1cc(C(=O)O)cc(Cl)n1.
What is the InChIKey of 2-chloro-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid?
The InChIKey is MKKXIOZRIJPMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3S/c1-6(8(5-15)18-2)13-10-4-7(11(16)17)3-9(12)14-10/h3-4,6,8,15H,5H2,1-2H3,(H,13,14)(H,16,17).
What are the key properties of 2-chloro-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid?
2-chloro-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid has a molecular weight of 290.77 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 114152086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).