5-amino-1-[6-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carbonitrile

C18H18N6OS2 — CID 23741396

IUPAC5-amino-1-[6-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carbonitrile
SMILESCSc1nc(Oc2cc(C)cc(C)c2)cc(-n2nc(SC)c(C#N)c2N)n1
InChIInChI=1S/C18H18N6OS2/c1-10-5-11(2)7-12(6-10)25-15-8-14(21-18(22-15)27-4)24-16(20)13(9-19)17(23-24)26-3/h5-8H,20H2,1-4H3
InChIKeyLWKDUAUHEZIZRI-UHFFFAOYSA-N
MW398.52 g/mol
LogP3.97
Rot. Bonds5

About 5-amino-1-[6-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carbonitrile

5-amino-1-[6-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carbonitrile (PubChem CID 23741396) has the molecular formula C18H18N6OS2 and a molecular weight of 398.52 g/mol. Its IUPAC name is 5-amino-1-[6-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[6-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carbonitrile
PubChem CID23741396
Molecular FormulaC18H18N6OS2
Molecular Weight398.52 g/mol
Exact Mass398.10
IUPAC Name5-amino-1-[6-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carbonitrile
SMILESCSc1nc(Oc2cc(C)cc(C)c2)cc(-n2nc(SC)c(C#N)c2N)n1
InChIInChI=1S/C18H18N6OS2/c1-10-5-11(2)7-12(6-10)25-15-8-14(21-18(22-15)27-4)24-16(20)13(9-19)17(23-24)26-3/h5-8H,20H2,1-4H3
InChIKeyLWKDUAUHEZIZRI-UHFFFAOYSA-N
XLogP3.97
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[6-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[6-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carbonitrile (CID 23741396) is 5-amino-1-[6-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[6-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[6-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carbonitrile is CSc1nc(Oc2cc(C)cc(C)c2)cc(-n2nc(SC)c(C#N)c2N)n1.
What is the InChIKey of 5-amino-1-[6-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carbonitrile?
The InChIKey is LWKDUAUHEZIZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6OS2/c1-10-5-11(2)7-12(6-10)25-15-8-14(21-18(22-15)27-4)24-16(20)13(9-19)17(23-24)26-3/h5-8H,20H2,1-4H3.
What are the key properties of 5-amino-1-[6-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carbonitrile?
5-amino-1-[6-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carbonitrile has a molecular weight of 398.52 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[6-(3,5-dimethylphenoxy)-2-methylsulfanylpyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carbonitrile is sourced from PubChem (CID 23741396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).