4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile

C18H17N5O2S — CID 24631102

IUPAC4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
SMILESCCOc1ccccc1-c1noc(CSc2nc(C)nc(C)c2C#N)n1
InChIInChI=1S/C18H17N5O2S/c1-4-24-15-8-6-5-7-13(15)17-22-16(25-23-17)10-26-18-14(9-19)11(2)20-12(3)21-18/h5-8H,4,10H2,1-3H3
InChIKeyQQZPEYVTJSHMON-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.71
Rot. Bonds6

About 4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile

4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile (PubChem CID 24631102) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is 4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
PubChem CID24631102
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC Name4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
SMILESCCOc1ccccc1-c1noc(CSc2nc(C)nc(C)c2C#N)n1
InChIInChI=1S/C18H17N5O2S/c1-4-24-15-8-6-5-7-13(15)17-22-16(25-23-17)10-26-18-14(9-19)11(2)20-12(3)21-18/h5-8H,4,10H2,1-3H3
InChIKeyQQZPEYVTJSHMON-UHFFFAOYSA-N
XLogP3.71
TPSA97.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile (CID 24631102) is 4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile is CCOc1ccccc1-c1noc(CSc2nc(C)nc(C)c2C#N)n1.
What is the InChIKey of 4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile?
The InChIKey is QQZPEYVTJSHMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S/c1-4-24-15-8-6-5-7-13(15)17-22-16(25-23-17)10-26-18-14(9-19)11(2)20-12(3)21-18/h5-8H,4,10H2,1-3H3.
What are the key properties of 4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile?
4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile has a molecular weight of 367.43 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile is sourced from PubChem (CID 24631102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).