6-[methyl(1-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid

C11H17N3O2S — CID 112660363

IUPAC6-[methyl(1-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid
SMILESCCC(CSC)N(C)c1cncc(C(=O)O)n1
InChIInChI=1S/C11H17N3O2S/c1-4-8(7-17-3)14(2)10-6-12-5-9(13-10)11(15)16/h5-6,8H,4,7H2,1-3H3,(H,15,16)
InChIKeyUAXATICRTVQSSQ-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.75
Rot. Bonds6

About 6-[methyl(1-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid

6-[methyl(1-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid (PubChem CID 112660363) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 6-[methyl(1-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-[methyl(1-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid
PubChem CID112660363
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name6-[methyl(1-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid
SMILESCCC(CSC)N(C)c1cncc(C(=O)O)n1
InChIInChI=1S/C11H17N3O2S/c1-4-8(7-17-3)14(2)10-6-12-5-9(13-10)11(15)16/h5-6,8H,4,7H2,1-3H3,(H,15,16)
InChIKeyUAXATICRTVQSSQ-UHFFFAOYSA-N
XLogP1.75
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[methyl(1-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid?
The IUPAC name of 6-[methyl(1-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid (CID 112660363) is 6-[methyl(1-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-[methyl(1-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 6-[methyl(1-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid is CCC(CSC)N(C)c1cncc(C(=O)O)n1.
What is the InChIKey of 6-[methyl(1-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid?
The InChIKey is UAXATICRTVQSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-4-8(7-17-3)14(2)10-6-12-5-9(13-10)11(15)16/h5-6,8H,4,7H2,1-3H3,(H,15,16).
What are the key properties of 6-[methyl(1-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid?
6-[methyl(1-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl(1-methylsulfanylbutan-2-yl)amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 112660363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).