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

C27H26N6O2 — CID 71589470

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

4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-hydroxyprop-2-enyl)-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 71589470) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-hydroxyprop-2-enyl)-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-hydroxyprop-2-enyl)-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile
• PubChem CID: 71589470
• Molecular Formula: C27H26N6O2
• Molecular Weight: 466.55 g/mol
• Exact Mass: 466.21
• IUPAC Name: 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-hydroxyprop-2-enyl)-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile
• SMILES: C=CC(O)c1c(COC)nc(Nc2ccc(C#N)cc2)nc1Nc1c(C)cc(/C=C/C#N)cc1C
• InChI: InChI=1S/C27H26N6O2/c1-5-23(34)24-22(16-35-4)31-27(30-21-10-8-19(15-29)9-11-21)33-26(24)32-25-17(2)13-20(7-6-12-28)14-18(25)3/h5-11,13-14,23,34H,1,16H2,2-4H3,(H2,30,31,32,33)/b7-6+
• InChIKey: IHRZUFMESYKZDS-VOTSOKGWSA-N
• XLogP: 5.35
• TPSA: 126.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.55
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-hydroxyprop-2-enyl)-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile (CID 71589470) is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-hydroxyprop-2-enyl)-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile.

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

The canonical SMILES for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-hydroxyprop-2-enyl)-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile is C=CC(O)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-hydroxyprop-2-enyl)-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile?

The InChIKey is IHRZUFMESYKZDS-VOTSOKGWSA-N. The full InChI is InChI=1S/C27H26N6O2/c1-5-23(34)24-22(16-35-4)31-27(30-21-10-8-19(15-29)9-11-21)33-26(24)32-25-17(2)13-20(7-6-12-28)14-18(25)3/h5-11,13-14,23,34H,1,16H2,2-4H3,(H2,30,31,32,33)/b7-6+.

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

4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-hydroxyprop-2-enyl)-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 466.55 g/mol, XLogP of 5.35, 9 rotatable bonds, 3 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-hydroxyprop-2-enyl)-6-(methoxymethyl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 71589470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).