6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid

C12H18N2O2S — CID 106904961

IUPAC6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid
SMILESCSC(C)(C)CNCc1cccc(C(=O)O)n1
InChIInChI=1S/C12H18N2O2S/c1-12(2,17-3)8-13-7-9-5-4-6-10(14-9)11(15)16/h4-6,13H,7-8H2,1-3H3,(H,15,16)
InChIKeyVPUFHTRGKBZRJC-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.01
Rot. Bonds6

About 6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid

6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid (PubChem CID 106904961) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid
PubChem CID106904961
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid
SMILESCSC(C)(C)CNCc1cccc(C(=O)O)n1
InChIInChI=1S/C12H18N2O2S/c1-12(2,17-3)8-13-7-9-5-4-6-10(14-9)11(15)16/h4-6,13H,7-8H2,1-3H3,(H,15,16)
InChIKeyVPUFHTRGKBZRJC-UHFFFAOYSA-N
XLogP2.01
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-Pyridinedicarboxylic acid
CID 10367
6-Methylpyridine-2-carboxylic acid
CID 70282
6-[[2-[(6-Carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid
CID 58567052
6-(Methylcarbamoyl)pyridine-2-carboxylic acid
CID 43558273
2,2'-Bipyridine-6,6'-dicarboxylic Acid
CID 9959961
6-(Pyrrolidine-1-carbonyl)pyridine-2-carboxylic acid
CID 43558255
4-(Methylamino)pyridine-2,6-dicarboxylic acid
CID 23422804
6-((1-((R)-1-carboxy-2-phenylethylamino)-4-mercapto-1-oxobutan-2-yl)carbamoyl)picolinic acid
CID 44416876
6-((1-((R)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-4-mercapto-1-oxobutan-2-yl)carbamoyl)picolinic acid
CID 44417193
6,6'-(Azanediylbis(methylene))dipicolinic acid
CID 155126357
5,6-Dimethylpyridine-2-carboxylic acid
CID 13209570
6-[[Carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 101447146

Frequently Asked Questions

What is the IUPAC name of 6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid (CID 106904961) is 6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid is CSC(C)(C)CNCc1cccc(C(=O)O)n1.
What is the InChIKey of 6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is VPUFHTRGKBZRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-12(2,17-3)8-13-7-9-5-4-6-10(14-9)11(15)16/h4-6,13H,7-8H2,1-3H3,(H,15,16).
What are the key properties of 6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid?
6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 254.35 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 106904961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).