3-(4-tert-butylphenyl)-5-[[2,6-di(propan-2-yl)pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole

C23H30N4O2 — CID 95923485

IUPAC3-(4-tert-butylphenyl)-5-[[2,6-di(propan-2-yl)pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole
SMILESCC(C)c1cc(OCc2nc(-c3ccc(C(C)(C)C)cc3)no2)nc(C(C)C)n1
InChIInChI=1S/C23H30N4O2/c1-14(2)18-12-19(25-21(24-18)15(3)4)28-13-20-26-22(27-29-20)16-8-10-17(11-9-16)23(5,6)7/h8-12,14-15H,13H2,1-7H3
InChIKeyXGONNUNQNKYFFL-UHFFFAOYSA-N
MW394.52 g/mol
LogP5.65
Rot. Bonds6

About 3-(4-tert-butylphenyl)-5-[[2,6-di(propan-2-yl)pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole

3-(4-tert-butylphenyl)-5-[[2,6-di(propan-2-yl)pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole (PubChem CID 95923485) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-[[2,6-di(propan-2-yl)pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-[[2,6-di(propan-2-yl)pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole
PubChem CID95923485
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name3-(4-tert-butylphenyl)-5-[[2,6-di(propan-2-yl)pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole
SMILESCC(C)c1cc(OCc2nc(-c3ccc(C(C)(C)C)cc3)no2)nc(C(C)C)n1
InChIInChI=1S/C23H30N4O2/c1-14(2)18-12-19(25-21(24-18)15(3)4)28-13-20-26-22(27-29-20)16-8-10-17(11-9-16)23(5,6)7/h8-12,14-15H,13H2,1-7H3
InChIKeyXGONNUNQNKYFFL-UHFFFAOYSA-N
XLogP5.65
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole
CID 95923148
4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid
CID 30029077
4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-N-(3-ethylphenyl)-6-methylpyrimidin-2-amine
CID 95922631
5-methyl-3-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-1,2,4-oxadiazole
CID 47025975
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzamide
CID 6492243
5-[(4-tert-butylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 1085872
2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid
CID 61313489
2-(4-tert-butylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide
CID 8874813
3-(4-tert-butylphenyl)-5-[(5,6-dimethyl-2-piperidin-1-ylpyrimidin-4-yl)oxymethyl]-1,2,4-oxadiazole
CID 95922855
ethyl 2-[4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoate
CID 10297772
1-[3-methoxy-4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]ethanone
CID 30386873
5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 1296165

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-[[2,6-di(propan-2-yl)pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-tert-butylphenyl)-5-[[2,6-di(propan-2-yl)pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole (CID 95923485) is 3-(4-tert-butylphenyl)-5-[[2,6-di(propan-2-yl)pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-[[2,6-di(propan-2-yl)pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-[[2,6-di(propan-2-yl)pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole is CC(C)c1cc(OCc2nc(-c3ccc(C(C)(C)C)cc3)no2)nc(C(C)C)n1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-[[2,6-di(propan-2-yl)pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole?
The InChIKey is XGONNUNQNKYFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-14(2)18-12-19(25-21(24-18)15(3)4)28-13-20-26-22(27-29-20)16-8-10-17(11-9-16)23(5,6)7/h8-12,14-15H,13H2,1-7H3.
What are the key properties of 3-(4-tert-butylphenyl)-5-[[2,6-di(propan-2-yl)pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole?
3-(4-tert-butylphenyl)-5-[[2,6-di(propan-2-yl)pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole has a molecular weight of 394.52 g/mol, XLogP of 5.65, 6 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-[[2,6-di(propan-2-yl)pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 95923485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).