3-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole

C24H23ClN4O2 — CID 95923148

IUPAC3-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole
SMILESCc1cc(OCc2nc(-c3ccc(C(C)(C)C)cc3)no2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C24H23ClN4O2/c1-15-13-20(27-22(26-15)16-7-11-19(25)12-8-16)30-14-21-28-23(29-31-21)17-5-9-18(10-6-17)24(2,3)4/h5-13H,14H2,1-4H3
InChIKeyBWVAUBSBHBPLQU-UHFFFAOYSA-N
MW434.93 g/mol
LogP6.03
Rot. Bonds5

About 3-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole

3-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole (PubChem CID 95923148) has the molecular formula C24H23ClN4O2 and a molecular weight of 434.93 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole
PubChem CID95923148
Molecular FormulaC24H23ClN4O2
Molecular Weight434.93 g/mol
Exact Mass434.15
IUPAC Name3-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole
SMILESCc1cc(OCc2nc(-c3ccc(C(C)(C)C)cc3)no2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C24H23ClN4O2/c1-15-13-20(27-22(26-15)16-7-11-19(25)12-8-16)30-14-21-28-23(29-31-21)17-5-9-18(10-6-17)24(2,3)4/h5-13H,14H2,1-4H3
InChIKeyBWVAUBSBHBPLQU-UHFFFAOYSA-N
XLogP6.03
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.93
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-N-(3-ethylphenyl)-6-methylpyrimidin-2-amine
CID 95922631
3-(4-tert-butylphenyl)-5-[[2,6-di(propan-2-yl)pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole
CID 95923485
5-[(2-bromo-4-methylphenoxy)methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 987928
3-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 2726201
5-[[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole
CID 95922525
4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid
CID 30029077
2-(4-chlorophenyl)-4-[(3-methoxyphenyl)methoxy]-6-methylpyrimidine
CID 95923139
4-tert-butyl-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 51064630
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 30029346
3-(4-tert-butylphenyl)-5-[(5,6-dimethyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]-1,2,4-oxadiazole
CID 95922855
5-[(2,5-difluorophenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 86890089
5-(bromomethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 59402660

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole (CID 95923148) is 3-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole is Cc1cc(OCc2nc(-c3ccc(C(C)(C)C)cc3)no2)nc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole?
The InChIKey is BWVAUBSBHBPLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2/c1-15-13-20(27-22(26-15)16-7-11-19(25)12-8-16)30-14-21-28-23(29-31-21)17-5-9-18(10-6-17)24(2,3)4/h5-13H,14H2,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole?
3-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole has a molecular weight of 434.93 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 95923148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).