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

C17H15N5O2S — CID 33229561

IUPAC4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2noc(CSc3nc(C)nc(C)c3C#N)n2)cc1
InChIInChI=1S/C17H15N5O2S/c1-10-14(8-18)17(20-11(2)19-10)25-9-15-21-16(22-24-15)12-4-6-13(23-3)7-5-12/h4-7H,9H2,1-3H3
InChIKeyLHQVXDYWPLIZJK-UHFFFAOYSA-N
MW353.41 g/mol
LogP3.32
Rot. Bonds5

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

4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile (PubChem CID 33229561) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is 4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
PubChem CID33229561
Molecular FormulaC17H15N5O2S
Molecular Weight353.41 g/mol
Exact Mass353.09
IUPAC Name4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2noc(CSc3nc(C)nc(C)c3C#N)n2)cc1
InChIInChI=1S/C17H15N5O2S/c1-10-14(8-18)17(20-11(2)19-10)25-9-15-21-16(22-24-15)12-4-6-13(23-3)7-5-12/h4-7H,9H2,1-3H3
InChIKeyLHQVXDYWPLIZJK-UHFFFAOYSA-N
XLogP3.32
TPSA97.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 9487605
4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
CID 24631102
6-methyl-4-(trifluoromethyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile
CID 46517024
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanethiol
CID 30028427
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]butan-2-ol
CID 103705556
2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 55510263
4-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
CID 55589350
3-(4-methoxyphenyl)-5-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 18123891
2,4-dimethyl-6-[(2-propan-2-yloxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile
CID 87023821
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 40764357
4-(cyanomethylsulfanyl)-2,6-dimethylpyrimidine-5-carbonitrile
CID 33227519
3-(2,4-dimethoxyphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 51202891

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile (CID 33229561) is 4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile is COc1ccc(-c2noc(CSc3nc(C)nc(C)c3C#N)n2)cc1.
What is the InChIKey of 4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile?
The InChIKey is LHQVXDYWPLIZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S/c1-10-14(8-18)17(20-11(2)19-10)25-9-15-21-16(22-24-15)12-4-6-13(23-3)7-5-12/h4-7H,9H2,1-3H3.
What are the key properties of 4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile?
4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile has a molecular weight of 353.41 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile is sourced from PubChem (CID 33229561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).