4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[(E)-2-cyanoprop-1-enyl]-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile

C28H25N7O — CID 89018437

About 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[(E)-2-cyanoprop-1-enyl]-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[(E)-2-cyanoprop-1-enyl]-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 89018437) has the molecular formula C28H25N7O and a molecular weight of 475.56 g/mol. Its IUPAC name is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[(E)-2-cyanoprop-1-enyl]-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[(E)-2-cyanoprop-1-enyl]-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile
• PubChem CID: 89018437
• Molecular Formula: C28H25N7O
• Molecular Weight: 475.56 g/mol
• Exact Mass: 475.21
• IUPAC Name: 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[(E)-2-cyanoprop-1-enyl]-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile
• SMILES: COCc1nc(Nc2ccc(C#N)cc2)nc(Nc2c(C)cc(/C=C/C#N)cc2C)c1/C=C(\C)C#N
• InChI: InChI=1S/C28H25N7O/c1-18(15-30)12-24-25(17-36-4)33-28(32-23-9-7-21(16-31)8-10-23)35-27(24)34-26-19(2)13-22(6-5-11-29)14-20(26)3/h5-10,12-14H,17H2,1-4H3,(H2,32,33,34,35)/b6-5+,18-12+
• InChIKey: HNEDBEBHRAQHGH-YADWXFRQSA-N
• XLogP: 6.06
• TPSA: 130.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.56
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(E)-2-cyanoprop-1-enyl]-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile?

The IUPAC name of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[(E)-2-cyanoprop-1-enyl]-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile (CID 89018437) is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[(E)-2-cyanoprop-1-enyl]-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile.

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

The canonical SMILES for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[(E)-2-cyanoprop-1-enyl]-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile is COCc1nc(Nc2ccc(C#N)cc2)nc(Nc2c(C)cc(/C=C/C#N)cc2C)c1/C=C(\C)C#N.

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

The InChIKey is HNEDBEBHRAQHGH-YADWXFRQSA-N. The full InChI is InChI=1S/C28H25N7O/c1-18(15-30)12-24-25(17-36-4)33-28(32-23-9-7-21(16-31)8-10-23)35-27(24)34-26-19(2)13-22(6-5-11-29)14-20(26)3/h5-10,12-14H,17H2,1-4H3,(H2,32,33,34,35)/b6-5+,18-12+.

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

4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[(E)-2-cyanoprop-1-enyl]-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 475.56 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[(E)-2-cyanoprop-1-enyl]-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 89018437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).