5-amino-1-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)-3-methylsulfanylpyrazole-4-carboxamide

C11H14N6O2S2 — CID 171989035

IUPAC5-amino-1-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)-3-methylsulfanylpyrazole-4-carboxamide
SMILESCOc1cc(-n2nc(SC)c(C(N)=O)c2N)nc(SC)n1
InChIInChI=1S/C11H14N6O2S2/c1-19-6-4-5(14-11(15-6)21-3)17-8(12)7(9(13)18)10(16-17)20-2/h4H,12H2,1-3H3,(H2,13,18)
InChIKeyPLMBQLLYBFCFGE-UHFFFAOYSA-N
MW326.41 g/mol
LogP0.80
Rot. Bonds5

About 5-amino-1-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)-3-methylsulfanylpyrazole-4-carboxamide

5-amino-1-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)-3-methylsulfanylpyrazole-4-carboxamide (PubChem CID 171989035) has the molecular formula C11H14N6O2S2 and a molecular weight of 326.41 g/mol. Its IUPAC name is 5-amino-1-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)-3-methylsulfanylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)-3-methylsulfanylpyrazole-4-carboxamide
PubChem CID171989035
Molecular FormulaC11H14N6O2S2
Molecular Weight326.41 g/mol
Exact Mass326.06
IUPAC Name5-amino-1-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)-3-methylsulfanylpyrazole-4-carboxamide
SMILESCOc1cc(-n2nc(SC)c(C(N)=O)c2N)nc(SC)n1
InChIInChI=1S/C11H14N6O2S2/c1-19-6-4-5(14-11(15-6)21-3)17-8(12)7(9(13)18)10(16-17)20-2/h4H,12H2,1-3H3,(H2,13,18)
InChIKeyPLMBQLLYBFCFGE-UHFFFAOYSA-N
XLogP0.80
TPSA121.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)-3-methylsulfanylpyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)-3-methylsulfanylpyrazole-4-carboxamide (CID 171989035) is 5-amino-1-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)-3-methylsulfanylpyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)-3-methylsulfanylpyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)-3-methylsulfanylpyrazole-4-carboxamide is COc1cc(-n2nc(SC)c(C(N)=O)c2N)nc(SC)n1.
What is the InChIKey of 5-amino-1-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)-3-methylsulfanylpyrazole-4-carboxamide?
The InChIKey is PLMBQLLYBFCFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2S2/c1-19-6-4-5(14-11(15-6)21-3)17-8(12)7(9(13)18)10(16-17)20-2/h4H,12H2,1-3H3,(H2,13,18).
What are the key properties of 5-amino-1-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)-3-methylsulfanylpyrazole-4-carboxamide?
5-amino-1-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)-3-methylsulfanylpyrazole-4-carboxamide has a molecular weight of 326.41 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(6-methoxy-2-methylsulfanylpyrimidin-4-yl)-3-methylsulfanylpyrazole-4-carboxamide is sourced from PubChem (CID 171989035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).