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

C28H28N6O2 — CID 59535880

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

4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-ethoxyethenyl)-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 59535880) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-ethoxyethenyl)-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-ethoxyethenyl)-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile
• PubChem CID: 59535880
• Molecular Formula: C28H28N6O2
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.23
• IUPAC Name: 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-ethoxyethenyl)-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile
• SMILES: C=C(OCC)c1c(COC)nc(Nc2ccc(C#N)cc2)nc1Nc1c(C)cc(/C=C/C#N)cc1C
• InChI: InChI=1S/C28H28N6O2/c1-6-36-20(4)25-24(17-35-5)32-28(31-23-11-9-21(16-30)10-12-23)34-27(25)33-26-18(2)14-22(8-7-13-29)15-19(26)3/h7-12,14-15H,4,6,17H2,1-3,5H3,(H2,31,32,33,34)/b8-7+
• InChIKey: BMTPHMAJVGTENE-BQYQJAHWSA-N
• XLogP: 6.14
• TPSA: 115.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-(1-ethoxyethenyl)-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile?

The IUPAC name of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-ethoxyethenyl)-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile (CID 59535880) is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-ethoxyethenyl)-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile.

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

The canonical SMILES for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-ethoxyethenyl)-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile is C=C(OCC)c1c(COC)nc(Nc2ccc(C#N)cc2)nc1Nc1c(C)cc(/C=C/C#N)cc1C.

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

The InChIKey is BMTPHMAJVGTENE-BQYQJAHWSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-6-36-20(4)25-24(17-35-5)32-28(31-23-11-9-21(16-30)10-12-23)34-27(25)33-26-18(2)14-22(8-7-13-29)15-19(26)3/h7-12,14-15H,4,6,17H2,1-3,5H3,(H2,31,32,33,34)/b8-7+.

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

4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-ethoxyethenyl)-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 480.57 g/mol, XLogP of 6.14, 10 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-(1-ethoxyethenyl)-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 59535880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).