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

C19H20N6OS — CID 985492

IUPAC5-amino-1-[6-(3,4-dimethylphenoxy)-2-methylsulfanylpyrimidin-4-yl]-3-ethylpyrazole-4-carbonitrile
SMILESCCc1nn(-c2cc(Oc3ccc(C)c(C)c3)nc(SC)n2)c(N)c1C#N
InChIInChI=1S/C19H20N6OS/c1-5-15-14(10-20)18(21)25(24-15)16-9-17(23-19(22-16)27-4)26-13-7-6-11(2)12(3)8-13/h6-9H,5,21H2,1-4H3
InChIKeyGLHHNAJSTCLWEZ-UHFFFAOYSA-N
MW380.48 g/mol
LogP3.81
Rot. Bonds5

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

5-amino-1-[6-(3,4-dimethylphenoxy)-2-methylsulfanylpyrimidin-4-yl]-3-ethylpyrazole-4-carbonitrile (PubChem CID 985492) has the molecular formula C19H20N6OS and a molecular weight of 380.48 g/mol. Its IUPAC name is 5-amino-1-[6-(3,4-dimethylphenoxy)-2-methylsulfanylpyrimidin-4-yl]-3-ethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[6-(3,4-dimethylphenoxy)-2-methylsulfanylpyrimidin-4-yl]-3-ethylpyrazole-4-carbonitrile
PubChem CID985492
Molecular FormulaC19H20N6OS
Molecular Weight380.48 g/mol
Exact Mass380.14
IUPAC Name5-amino-1-[6-(3,4-dimethylphenoxy)-2-methylsulfanylpyrimidin-4-yl]-3-ethylpyrazole-4-carbonitrile
SMILESCCc1nn(-c2cc(Oc3ccc(C)c(C)c3)nc(SC)n2)c(N)c1C#N
InChIInChI=1S/C19H20N6OS/c1-5-15-14(10-20)18(21)25(24-15)16-9-17(23-19(22-16)27-4)26-13-7-6-11(2)12(3)8-13/h6-9H,5,21H2,1-4H3
InChIKeyGLHHNAJSTCLWEZ-UHFFFAOYSA-N
XLogP3.81
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.81
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-(3,4-dimethylphenoxy)-2-methylsulfanylpyrimidin-4-yl]-3-ethylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[6-(3,4-dimethylphenoxy)-2-methylsulfanylpyrimidin-4-yl]-3-ethylpyrazole-4-carbonitrile (CID 985492) is 5-amino-1-[6-(3,4-dimethylphenoxy)-2-methylsulfanylpyrimidin-4-yl]-3-ethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[6-(3,4-dimethylphenoxy)-2-methylsulfanylpyrimidin-4-yl]-3-ethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[6-(3,4-dimethylphenoxy)-2-methylsulfanylpyrimidin-4-yl]-3-ethylpyrazole-4-carbonitrile is CCc1nn(-c2cc(Oc3ccc(C)c(C)c3)nc(SC)n2)c(N)c1C#N.
What is the InChIKey of 5-amino-1-[6-(3,4-dimethylphenoxy)-2-methylsulfanylpyrimidin-4-yl]-3-ethylpyrazole-4-carbonitrile?
The InChIKey is GLHHNAJSTCLWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6OS/c1-5-15-14(10-20)18(21)25(24-15)16-9-17(23-19(22-16)27-4)26-13-7-6-11(2)12(3)8-13/h6-9H,5,21H2,1-4H3.
What are the key properties of 5-amino-1-[6-(3,4-dimethylphenoxy)-2-methylsulfanylpyrimidin-4-yl]-3-ethylpyrazole-4-carbonitrile?
5-amino-1-[6-(3,4-dimethylphenoxy)-2-methylsulfanylpyrimidin-4-yl]-3-ethylpyrazole-4-carbonitrile has a molecular weight of 380.48 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[6-(3,4-dimethylphenoxy)-2-methylsulfanylpyrimidin-4-yl]-3-ethylpyrazole-4-carbonitrile is sourced from PubChem (CID 985492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).