5-amino-3-methyl-1-[6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile

C17H16N6OS — CID 56688529

IUPAC5-amino-3-methyl-1-[6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile
SMILESCSc1nc(Oc2ccc(C)cc2)cc(-n2nc(C)c(C#N)c2N)n1
InChIInChI=1S/C17H16N6OS/c1-10-4-6-12(7-5-10)24-15-8-14(20-17(21-15)25-3)23-16(19)13(9-18)11(2)22-23/h4-8H,19H2,1-3H3
InChIKeyKNHVYPGBDKDNDT-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.25
Rot. Bonds4

About 5-amino-3-methyl-1-[6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile

5-amino-3-methyl-1-[6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile (PubChem CID 56688529) has the molecular formula C17H16N6OS and a molecular weight of 352.42 g/mol. Its IUPAC name is 5-amino-3-methyl-1-[6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-methyl-1-[6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile
PubChem CID56688529
Molecular FormulaC17H16N6OS
Molecular Weight352.42 g/mol
Exact Mass352.11
IUPAC Name5-amino-3-methyl-1-[6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile
SMILESCSc1nc(Oc2ccc(C)cc2)cc(-n2nc(C)c(C#N)c2N)n1
InChIInChI=1S/C17H16N6OS/c1-10-4-6-12(7-5-10)24-15-8-14(20-17(21-15)25-3)23-16(19)13(9-18)11(2)22-23/h4-8H,19H2,1-3H3
InChIKeyKNHVYPGBDKDNDT-UHFFFAOYSA-N
XLogP3.25
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-methyl-1-[6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-methyl-1-[6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile (CID 56688529) is 5-amino-3-methyl-1-[6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-methyl-1-[6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-methyl-1-[6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile is CSc1nc(Oc2ccc(C)cc2)cc(-n2nc(C)c(C#N)c2N)n1.
What is the InChIKey of 5-amino-3-methyl-1-[6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile?
The InChIKey is KNHVYPGBDKDNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6OS/c1-10-4-6-12(7-5-10)24-15-8-14(20-17(21-15)25-3)23-16(19)13(9-18)11(2)22-23/h4-8H,19H2,1-3H3.
What are the key properties of 5-amino-3-methyl-1-[6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile?
5-amino-3-methyl-1-[6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile has a molecular weight of 352.42 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-methyl-1-[6-(4-methylphenoxy)-2-methylsulfanylpyrimidin-4-yl]pyrazole-4-carbonitrile is sourced from PubChem (CID 56688529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).