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

C24H22N6O — CID 24876120

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

4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 24876120) has the molecular formula C24H22N6O and a molecular weight of 410.48 g/mol. Its IUPAC name is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]benzonitrile
• PubChem CID: 24876120
• Molecular Formula: C24H22N6O
• Molecular Weight: 410.48 g/mol
• Exact Mass: 410.19
• IUPAC Name: 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]benzonitrile
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1C(C)O
• InChI: InChI=1S/C24H22N6O/c1-15-11-19(5-4-10-25)12-16(2)22(15)29-23-21(17(3)31)14-27-24(30-23)28-20-8-6-18(13-26)7-9-20/h4-9,11-12,14,17,31H,1-3H3,(H2,27,28,29,30)/b5-4+
• InChIKey: FKNQTCHLGGXHSK-SNAWJCMRSA-N
• XLogP: 5.04
• TPSA: 117.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.48
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(1-hydroxyethyl)pyrimidin-2-yl]amino]benzonitrile?

The IUPAC name of 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]benzonitrile (CID 24876120) is 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]benzonitrile.

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

The canonical SMILES for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]benzonitrile is Cc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1C(C)O.

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

The InChIKey is FKNQTCHLGGXHSK-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H22N6O/c1-15-11-19(5-4-10-25)12-16(2)22(15)29-23-21(17(3)31)14-27-24(30-23)28-20-8-6-18(13-26)7-9-20/h4-9,11-12,14,17,31H,1-3H3,(H2,27,28,29,30)/b5-4+.

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

4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 410.48 g/mol, XLogP of 5.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 24876120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).