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

C30H25N7O — CID 88915160

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

4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 88915160) has the molecular formula C30H25N7O and a molecular weight of 499.58 g/mol. Its IUPAC name is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-2-yl]amino]benzonitrile
• PubChem CID: 88915160
• Molecular Formula: C30H25N7O
• Molecular Weight: 499.58 g/mol
• Exact Mass: 499.21
• IUPAC Name: 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-2-yl]amino]benzonitrile
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1/C=N/OCc1ccccc1
• InChI: InChI=1S/C30H25N7O/c1-21-15-25(9-6-14-31)16-22(2)28(21)36-29-26(19-34-38-20-24-7-4-3-5-8-24)18-33-30(37-29)35-27-12-10-23(17-32)11-13-27/h3-13,15-16,18-19H,20H2,1-2H3,(H2,33,35,36,37)/b9-6+,34-19+
• InChIKey: KTPDADKAFOXAKI-HHBDKZAVSA-N
• XLogP: 6.54
• TPSA: 119.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.58
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-2-yl]amino]benzonitrile (CID 88915160) is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-2-yl]amino]benzonitrile.

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

The canonical SMILES for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1/C=N/OCc1ccccc1.

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

The InChIKey is KTPDADKAFOXAKI-HHBDKZAVSA-N. The full InChI is InChI=1S/C30H25N7O/c1-21-15-25(9-6-14-31)16-22(2)28(21)36-29-26(19-34-38-20-24-7-4-3-5-8-24)18-33-30(37-29)35-27-12-10-23(17-32)11-13-27/h3-13,15-16,18-19H,20H2,1-2H3,(H2,33,35,36,37)/b9-6+,34-19+.

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

4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 499.58 g/mol, XLogP of 6.54, 9 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)-phenylmethoxyiminomethyl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 88915160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).