3-chloro-5-[6-chloro-3-[[5-[2-(diethylamino)-4,6-dimethylpyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile

C26H23Cl2FN6O2 — CID 69174667

About 3-chloro-5-[6-chloro-3-[[5-[2-(diethylamino)-4,6-dimethylpyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile

3-chloro-5-[6-chloro-3-[[5-[2-(diethylamino)-4,6-dimethylpyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile (PubChem CID 69174667) has the molecular formula C26H23Cl2FN6O2 and a molecular weight of 541.41 g/mol. Its IUPAC name is 3-chloro-5-[6-chloro-3-[[5-[2-(diethylamino)-4,6-dimethylpyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[6-chloro-3-[[5-[2-(diethylamino)-4,6-dimethylpyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
• PubChem CID: 69174667
• Molecular Formula: C26H23Cl2FN6O2
• Molecular Weight: 541.41 g/mol
• Exact Mass: 540.12
• IUPAC Name: 3-chloro-5-[6-chloro-3-[[5-[2-(diethylamino)-4,6-dimethylpyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
• SMILES: CCN(CC)c1nc(C)c(-c2nnc(Cc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3F)o2)c(C)n1
• InChI: InChI=1S/C26H23Cl2FN6O2/c1-5-35(6-2)26-31-14(3)22(15(4)32-26)25-34-33-21(37-25)11-17-7-8-20(28)24(23(17)29)36-19-10-16(13-30)9-18(27)12-19/h7-10,12H,5-6,11H2,1-4H3
• InChIKey: JREXTHQFPXAFKO-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 100.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.41
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[6-chloro-3-[[5-[2-(diethylamino)-4,6-dimethylpyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile?

The IUPAC name of 3-chloro-5-[6-chloro-3-[[5-[2-(diethylamino)-4,6-dimethylpyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile (CID 69174667) is 3-chloro-5-[6-chloro-3-[[5-[2-(diethylamino)-4,6-dimethylpyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile.

What is the SMILES notation for 3-chloro-5-[6-chloro-3-[[5-[2-(diethylamino)-4,6-dimethylpyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile?

The canonical SMILES for 3-chloro-5-[6-chloro-3-[[5-[2-(diethylamino)-4,6-dimethylpyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile is CCN(CC)c1nc(C)c(-c2nnc(Cc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3F)o2)c(C)n1.

What is the InChIKey of 3-chloro-5-[6-chloro-3-[[5-[2-(diethylamino)-4,6-dimethylpyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile?

The InChIKey is JREXTHQFPXAFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2FN6O2/c1-5-35(6-2)26-31-14(3)22(15(4)32-26)25-34-33-21(37-25)11-17-7-8-20(28)24(23(17)29)36-19-10-16(13-30)9-18(27)12-19/h7-10,12H,5-6,11H2,1-4H3.

What are the key properties of 3-chloro-5-[6-chloro-3-[[5-[2-(diethylamino)-4,6-dimethylpyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile?

3-chloro-5-[6-chloro-3-[[5-[2-(diethylamino)-4,6-dimethylpyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile has a molecular weight of 541.41 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[6-chloro-3-[[5-[2-(diethylamino)-4,6-dimethylpyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile is sourced from PubChem (CID 69174667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).