3-(4-chlorophenyl)-5-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)oxymethyl]-1,2-oxazole

C22H18ClN3O2 — CID 123676741

IUPAC3-(4-chlorophenyl)-5-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)oxymethyl]-1,2-oxazole
SMILESCc1nc(-c2ccccc2)nc(OCc2cc(-c3ccc(Cl)cc3)no2)c1C
InChIInChI=1S/C22H18ClN3O2/c1-14-15(2)24-21(17-6-4-3-5-7-17)25-22(14)27-13-19-12-20(26-28-19)16-8-10-18(23)11-9-16/h3-12H,13H2,1-2H3
InChIKeyYHVKCYXCDVFSTG-UHFFFAOYSA-N
MW391.86 g/mol
LogP5.65
Rot. Bonds5

About 3-(4-chlorophenyl)-5-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)oxymethyl]-1,2-oxazole

3-(4-chlorophenyl)-5-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)oxymethyl]-1,2-oxazole (PubChem CID 123676741) has the molecular formula C22H18ClN3O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)oxymethyl]-1,2-oxazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)oxymethyl]-1,2-oxazole
PubChem CID123676741
Molecular FormulaC22H18ClN3O2
Molecular Weight391.86 g/mol
Exact Mass391.11
IUPAC Name3-(4-chlorophenyl)-5-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)oxymethyl]-1,2-oxazole
SMILESCc1nc(-c2ccccc2)nc(OCc2cc(-c3ccc(Cl)cc3)no2)c1C
InChIInChI=1S/C22H18ClN3O2/c1-14-15(2)24-21(17-6-4-3-5-7-17)25-22(14)27-13-19-12-20(26-28-19)16-8-10-18(23)11-9-16/h3-12H,13H2,1-2H3
InChIKeyYHVKCYXCDVFSTG-UHFFFAOYSA-N
XLogP5.65
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.86
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-chloro-2-methylphenoxy)methyl]-3-phenyl-1,2-oxazole
CID 1484373
3-(4-fluorophenyl)-5-[(2-phenylquinazolin-4-yl)oxymethyl]-1,2-oxazole
CID 71761123
3-(4-chlorophenyl)-5-[(4-methylphenoxy)methyl]-1,2-oxazole
CID 118321395
5-[(2-chlorophenoxy)methyl]-3-(4-chlorophenyl)-1,2-oxazole
CID 146097170
5-(phenoxymethyl)-3-phenyl-1,2-oxazole
CID 1480808
[2-phenyl-4-[(3-phenyl-1,2-oxazol-5-yl)methoxy]quinazolin-5-yl] acetate
CID 141435849
5-[[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]oxymethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
CID 95922493
2-[(3-phenyl-1,2-oxazol-5-yl)methoxy]aniline
CID 61027686
5-[(2-iodophenoxy)methyl]-3-phenyl-1,2-oxazole
CID 60522936
5-[(2-chloro-4-fluorophenoxy)methyl]-3-phenyl-1,2-oxazole
CID 134010105
(3-phenyl-1,2-oxazol-5-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 30036377
methyl 2-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]acetate
CID 131857629

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)oxymethyl]-1,2-oxazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)oxymethyl]-1,2-oxazole (CID 123676741) is 3-(4-chlorophenyl)-5-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)oxymethyl]-1,2-oxazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)oxymethyl]-1,2-oxazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)oxymethyl]-1,2-oxazole is Cc1nc(-c2ccccc2)nc(OCc2cc(-c3ccc(Cl)cc3)no2)c1C.
What is the InChIKey of 3-(4-chlorophenyl)-5-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)oxymethyl]-1,2-oxazole?
The InChIKey is YHVKCYXCDVFSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2/c1-14-15(2)24-21(17-6-4-3-5-7-17)25-22(14)27-13-19-12-20(26-28-19)16-8-10-18(23)11-9-16/h3-12H,13H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-5-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)oxymethyl]-1,2-oxazole?
3-(4-chlorophenyl)-5-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)oxymethyl]-1,2-oxazole has a molecular weight of 391.86 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[(5,6-dimethyl-2-phenylpyrimidin-4-yl)oxymethyl]-1,2-oxazole is sourced from PubChem (CID 123676741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).