3-(6-methoxypyrimidin-4-yl)-5-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-1,2,4-oxadiazole

C18H12F3N5O3 — CID 155954349

IUPAC3-(6-methoxypyrimidin-4-yl)-5-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(-c3c(-c4ccc(C(F)(F)F)cc4)noc3C)n2)ncn1
InChIInChI=1S/C18H12F3N5O3/c1-9-14(15(25-28-9)10-3-5-11(6-4-10)18(19,20)21)17-24-16(26-29-17)12-7-13(27-2)23-8-22-12/h3-8H,1-2H3
InChIKeyBALNUBOKBSWDES-UHFFFAOYSA-N
MW403.32 g/mol
LogP4.18
Rot. Bonds4

About 3-(6-methoxypyrimidin-4-yl)-5-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-1,2,4-oxadiazole

3-(6-methoxypyrimidin-4-yl)-5-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-1,2,4-oxadiazole (PubChem CID 155954349) has the molecular formula C18H12F3N5O3 and a molecular weight of 403.32 g/mol. Its IUPAC name is 3-(6-methoxypyrimidin-4-yl)-5-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(6-methoxypyrimidin-4-yl)-5-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-1,2,4-oxadiazole
PubChem CID155954349
Molecular FormulaC18H12F3N5O3
Molecular Weight403.32 g/mol
Exact Mass403.09
IUPAC Name3-(6-methoxypyrimidin-4-yl)-5-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(-c3c(-c4ccc(C(F)(F)F)cc4)noc3C)n2)ncn1
InChIInChI=1S/C18H12F3N5O3/c1-9-14(15(25-28-9)10-3-5-11(6-4-10)18(19,20)21)17-24-16(26-29-17)12-7-13(27-2)23-8-22-12/h3-8H,1-2H3
InChIKeyBALNUBOKBSWDES-UHFFFAOYSA-N
XLogP4.18
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 102949476
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2741597
4-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904552
2-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 102949607
3-(6-methoxypyrimidin-4-yl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-oxadiazole
CID 167832108
3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 19614165
5-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 102949575
2-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]-N-methylaniline
CID 102949561
5-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazole
CID 2742641
3-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]-2,3-dimethylbutan-2-amine
CID 102949614
5-chloro-2-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 102949514
(1R)-1-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 102949609

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxypyrimidin-4-yl)-5-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(6-methoxypyrimidin-4-yl)-5-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-1,2,4-oxadiazole (CID 155954349) is 3-(6-methoxypyrimidin-4-yl)-5-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(6-methoxypyrimidin-4-yl)-5-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(6-methoxypyrimidin-4-yl)-5-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-1,2,4-oxadiazole is COc1cc(-c2noc(-c3c(-c4ccc(C(F)(F)F)cc4)noc3C)n2)ncn1.
What is the InChIKey of 3-(6-methoxypyrimidin-4-yl)-5-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-1,2,4-oxadiazole?
The InChIKey is BALNUBOKBSWDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O3/c1-9-14(15(25-28-9)10-3-5-11(6-4-10)18(19,20)21)17-24-16(26-29-17)12-7-13(27-2)23-8-22-12/h3-8H,1-2H3.
What are the key properties of 3-(6-methoxypyrimidin-4-yl)-5-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-1,2,4-oxadiazole?
3-(6-methoxypyrimidin-4-yl)-5-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-1,2,4-oxadiazole has a molecular weight of 403.32 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxypyrimidin-4-yl)-5-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 155954349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).