methyl 5-amino-6-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carboxylate

C12H18N4O4S — CID 114406519

IUPACmethyl 5-amino-6-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N)c(N2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C12H18N4O4S/c1-20-12(17)10-4-3-9(13)11(14-10)15-5-7-16(8-6-15)21(2,18)19/h3-4H,5-8,13H2,1-2H3
InChIKeyNPUPOHMWIJSQKG-UHFFFAOYSA-N
MW314.37 g/mol
LogP-0.47
Rot. Bonds3

About methyl 5-amino-6-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carboxylate

methyl 5-amino-6-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carboxylate (PubChem CID 114406519) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is methyl 5-amino-6-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-6-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carboxylate
PubChem CID114406519
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Namemethyl 5-amino-6-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N)c(N2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C12H18N4O4S/c1-20-12(17)10-4-3-9(13)11(14-10)15-5-7-16(8-6-15)21(2,18)19/h3-4H,5-8,13H2,1-2H3
InChIKeyNPUPOHMWIJSQKG-UHFFFAOYSA-N
XLogP-0.47
TPSA105.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-6-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carboxylate?
The IUPAC name of methyl 5-amino-6-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carboxylate (CID 114406519) is methyl 5-amino-6-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-amino-6-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-amino-6-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carboxylate is COC(=O)c1ccc(N)c(N2CCN(S(C)(=O)=O)CC2)n1.
What is the InChIKey of methyl 5-amino-6-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carboxylate?
The InChIKey is NPUPOHMWIJSQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-20-12(17)10-4-3-9(13)11(14-10)15-5-7-16(8-6-15)21(2,18)19/h3-4H,5-8,13H2,1-2H3.
What are the key properties of methyl 5-amino-6-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carboxylate?
methyl 5-amino-6-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carboxylate has a molecular weight of 314.37 g/mol, XLogP of -0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-6-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 114406519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).