methyl 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylate

C13H13N3O4S — CID 51000410

IUPACmethyl 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(S(C)(=O)=O)cc2)cnc1N
InChIInChI=1S/C13H13N3O4S/c1-20-13(17)11-12(14)15-7-10(16-11)8-3-5-9(6-4-8)21(2,18)19/h3-7H,1-2H3,(H2,14,15)
InChIKeyKLJOKZQCUUQBGV-UHFFFAOYSA-N
MW307.33 g/mol
LogP0.92
Rot. Bonds3

About methyl 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylate

methyl 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylate (PubChem CID 51000410) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is methyl 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylate
PubChem CID51000410
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Namemethyl 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(S(C)(=O)=O)cc2)cnc1N
InChIInChI=1S/C13H13N3O4S/c1-20-13(17)11-12(14)15-7-10(16-11)8-3-5-9(6-4-8)21(2,18)19/h3-7H,1-2H3,(H2,14,15)
InChIKeyKLJOKZQCUUQBGV-UHFFFAOYSA-N
XLogP0.92
TPSA112.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylate?
The IUPAC name of methyl 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylate (CID 51000410) is methyl 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylate is COC(=O)c1nc(-c2ccc(S(C)(=O)=O)cc2)cnc1N.
What is the InChIKey of methyl 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylate?
The InChIKey is KLJOKZQCUUQBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-20-13(17)11-12(14)15-7-10(16-11)8-3-5-9(6-4-8)21(2,18)19/h3-7H,1-2H3,(H2,14,15).
What are the key properties of methyl 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylate?
methyl 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylate has a molecular weight of 307.33 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carboxylate is sourced from PubChem (CID 51000410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).