5-[[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]oxymethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole

C22H19ClN4O2S — CID 95922493

IUPAC5-[[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]oxymethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
SMILESCSc1ccc(-c2noc(COc3nc(-c4cccc(Cl)c4)nc(C)c3C)n2)cc1
InChIInChI=1S/C22H19ClN4O2S/c1-13-14(2)24-20(16-5-4-6-17(23)11-16)26-22(13)28-12-19-25-21(27-29-19)15-7-9-18(30-3)10-8-15/h4-11H,12H2,1-3H3
InChIKeyUVDPHRSIXFTGOY-UHFFFAOYSA-N
MW438.94 g/mol
LogP5.76
Rot. Bonds6

About 5-[[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]oxymethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole

5-[[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]oxymethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole (PubChem CID 95922493) has the molecular formula C22H19ClN4O2S and a molecular weight of 438.94 g/mol. Its IUPAC name is 5-[[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]oxymethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]oxymethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
PubChem CID95922493
Molecular FormulaC22H19ClN4O2S
Molecular Weight438.94 g/mol
Exact Mass438.09
IUPAC Name5-[[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]oxymethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
SMILESCSc1ccc(-c2noc(COc3nc(-c4cccc(Cl)c4)nc(C)c3C)n2)cc1
InChIInChI=1S/C22H19ClN4O2S/c1-13-14(2)24-20(16-5-4-6-17(23)11-16)26-22(13)28-12-19-25-21(27-29-19)15-7-9-18(30-3)10-8-15/h4-11H,12H2,1-3H3
InChIKeyUVDPHRSIXFTGOY-UHFFFAOYSA-N
XLogP5.76
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.94
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]oxymethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole with MolForge

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Related Compounds

[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanylbenzoate
CID 8913504
3-(3-chlorophenyl)-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 9137901
5-[(3-chlorophenoxy)methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 6461755
3-(4-chlorophenyl)-5-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)oxymethyl]-1,2-oxazole
CID 123676741
methyl 2-[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]oxyacetate
CID 95922488
5-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridin-2-amine
CID 43301670
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346434
5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 2941435
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine
CID 78807499
5-[(2-chlorophenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 973552
5-[[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole
CID 95922525
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methylpyrimidin-4-amine
CID 24578454

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]oxymethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]oxymethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole (CID 95922493) is 5-[[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]oxymethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]oxymethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]oxymethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole is CSc1ccc(-c2noc(COc3nc(-c4cccc(Cl)c4)nc(C)c3C)n2)cc1.
What is the InChIKey of 5-[[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]oxymethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole?
The InChIKey is UVDPHRSIXFTGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2S/c1-13-14(2)24-20(16-5-4-6-17(23)11-16)26-22(13)28-12-19-25-21(27-29-19)15-7-9-18(30-3)10-8-15/h4-11H,12H2,1-3H3.
What are the key properties of 5-[[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]oxymethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole?
5-[[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]oxymethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole has a molecular weight of 438.94 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]oxymethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 95922493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).