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

C25H19F3N8O2 — CID 177181220

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

3-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrimidin-5-yl]-5-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole (PubChem CID 177181220) has the molecular formula C25H19F3N8O2 and a molecular weight of 520.48 g/mol. Its IUPAC name is 3-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrimidin-5-yl]-5-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrimidin-5-yl]-5-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole
• PubChem CID: 177181220
• Molecular Formula: C25H19F3N8O2
• Molecular Weight: 520.48 g/mol
• Exact Mass: 520.16
• IUPAC Name: 3-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrimidin-5-yl]-5-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole
• SMILES: COc1ncnc(C2CC2)c1-c1ncc(-c2noc(-c3ccc(-c4nc(C(F)(F)F)cn4C)cc3)n2)cn1
• InChI: InChI=1S/C25H19F3N8O2/c1-36-11-17(25(26,27)28)33-22(36)14-5-7-15(8-6-14)23-34-20(35-38-23)16-9-29-21(30-10-16)18-19(13-3-4-13)31-12-32-24(18)37-2/h5-13H,3-4H2,1-2H3
• InChIKey: ZJMGVEYMWDONAO-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 117.53 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.48
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrimidin-5-yl]-5-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole?

The IUPAC name of 3-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrimidin-5-yl]-5-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole (CID 177181220) is 3-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrimidin-5-yl]-5-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole.

What is the SMILES notation for 3-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrimidin-5-yl]-5-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole?

The canonical SMILES for 3-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrimidin-5-yl]-5-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole is COc1ncnc(C2CC2)c1-c1ncc(-c2noc(-c3ccc(-c4nc(C(F)(F)F)cn4C)cc3)n2)cn1.

What is the InChIKey of 3-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrimidin-5-yl]-5-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole?

The InChIKey is ZJMGVEYMWDONAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N8O2/c1-36-11-17(25(26,27)28)33-22(36)14-5-7-15(8-6-14)23-34-20(35-38-23)16-9-29-21(30-10-16)18-19(13-3-4-13)31-12-32-24(18)37-2/h5-13H,3-4H2,1-2H3.

What are the key properties of 3-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrimidin-5-yl]-5-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole?

3-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrimidin-5-yl]-5-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole has a molecular weight of 520.48 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrimidin-5-yl]-5-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 177181220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).