5-amino-1-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carbonitrile

C11H12N6OS — CID 1235233

IUPAC5-amino-1-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carbonitrile
SMILESCCOc1cc(-n2ncc(C#N)c2N)nc(SC)n1
InChIInChI=1S/C11H12N6OS/c1-3-18-9-4-8(15-11(16-9)19-2)17-10(13)7(5-12)6-14-17/h4,6H,3,13H2,1-2H3
InChIKeyAJGBNNGQQZNQRW-UHFFFAOYSA-N
MW276.33 g/mol
LogP1.24
Rot. Bonds4

About 5-amino-1-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carbonitrile

5-amino-1-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carbonitrile (PubChem CID 1235233) has the molecular formula C11H12N6OS and a molecular weight of 276.33 g/mol. Its IUPAC name is 5-amino-1-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carbonitrile
PubChem CID1235233
Molecular FormulaC11H12N6OS
Molecular Weight276.33 g/mol
Exact Mass276.08
IUPAC Name5-amino-1-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carbonitrile
SMILESCCOc1cc(-n2ncc(C#N)c2N)nc(SC)n1
InChIInChI=1S/C11H12N6OS/c1-3-18-9-4-8(15-11(16-9)19-2)17-10(13)7(5-12)6-14-17/h4,6H,3,13H2,1-2H3
InChIKeyAJGBNNGQQZNQRW-UHFFFAOYSA-N
XLogP1.24
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carbonitrile (CID 1235233) is 5-amino-1-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carbonitrile is CCOc1cc(-n2ncc(C#N)c2N)nc(SC)n1.
What is the InChIKey of 5-amino-1-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carbonitrile?
The InChIKey is AJGBNNGQQZNQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6OS/c1-3-18-9-4-8(15-11(16-9)19-2)17-10(13)7(5-12)6-14-17/h4,6H,3,13H2,1-2H3.
What are the key properties of 5-amino-1-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carbonitrile?
5-amino-1-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carbonitrile has a molecular weight of 276.33 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 1235233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).