4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]benzonitrile

C28H20N8O2 — CID 11713055

About 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 11713055) has the molecular formula C28H20N8O2 and a molecular weight of 500.52 g/mol. Its IUPAC name is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]benzonitrile
• PubChem CID: 11713055
• Molecular Formula: C28H20N8O2
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.17
• IUPAC Name: 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]benzonitrile
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1-c1nc(-c2ccco2)no1
• InChI: InChI=1S/C28H20N8O2/c1-17-13-20(5-3-11-29)14-18(2)24(17)33-25-22(27-34-26(36-38-27)23-6-4-12-37-23)16-31-28(35-25)32-21-9-7-19(15-30)8-10-21/h3-10,12-14,16H,1-2H3,(H2,31,32,33,35)/b5-3+
• InChIKey: NPHPAVBGCKFNPF-HWKANZROSA-N
• XLogP: 6.30
• TPSA: 149.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]benzonitrile?

The IUPAC name of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]benzonitrile (CID 11713055) is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]benzonitrile.

What is the SMILES notation for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]benzonitrile?

The canonical SMILES for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1-c1nc(-c2ccco2)no1.

What is the InChIKey of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]benzonitrile?

The InChIKey is NPHPAVBGCKFNPF-HWKANZROSA-N. The full InChI is InChI=1S/C28H20N8O2/c1-17-13-20(5-3-11-29)14-18(2)24(17)33-25-22(27-34-26(36-38-27)23-6-4-12-37-23)16-31-28(35-25)32-21-9-7-19(15-30)8-10-21/h3-10,12-14,16H,1-2H3,(H2,31,32,33,35)/b5-3+.

What are the key properties of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]benzonitrile?

4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 500.52 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 11713055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).