4-[[5-bromo-4-[[4-[(E)-2-cyanoethenyl]-2,6-dimethylcyclohexa-2,4-dien-1-yl]amino]pyrimidin-2-yl]amino]benzonitrile

C22H19BrN6 — CID 163526734

About 4-[[5-bromo-4-[[4-[(E)-2-cyanoethenyl]-2,6-dimethylcyclohexa-2,4-dien-1-yl]amino]pyrimidin-2-yl]amino]benzonitrile

4-[[5-bromo-4-[[4-[(E)-2-cyanoethenyl]-2,6-dimethylcyclohexa-2,4-dien-1-yl]amino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 163526734) has the molecular formula C22H19BrN6 and a molecular weight of 447.34 g/mol. Its IUPAC name is 4-[[5-bromo-4-[[4-[(E)-2-cyanoethenyl]-2,6-dimethylcyclohexa-2,4-dien-1-yl]amino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[5-bromo-4-[[4-[(E)-2-cyanoethenyl]-2,6-dimethylcyclohexa-2,4-dien-1-yl]amino]pyrimidin-2-yl]amino]benzonitrile
• PubChem CID: 163526734
• Molecular Formula: C22H19BrN6
• Molecular Weight: 447.34 g/mol
• Exact Mass: 446.09
• IUPAC Name: 4-[[5-bromo-4-[[4-[(E)-2-cyanoethenyl]-2,6-dimethylcyclohexa-2,4-dien-1-yl]amino]pyrimidin-2-yl]amino]benzonitrile
• SMILES: CC1=CC(/C=C/C#N)=CC(C)C1Nc1nc(Nc2ccc(C#N)cc2)ncc1Br
• InChI: InChI=1S/C22H19BrN6/c1-14-10-17(4-3-9-24)11-15(2)20(14)28-21-19(23)13-26-22(29-21)27-18-7-5-16(12-25)6-8-18/h3-8,10-11,13-14,20H,1-2H3,(H2,26,27,28,29)/b4-3+
• InChIKey: DPKUNUDDCCLGRN-ONEGZZNKSA-N
• XLogP: 5.24
• TPSA: 97.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.34
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[[4-[(E)-2-cyanoethenyl]-2,6-dimethylcyclohexa-2,4-dien-1-yl]amino]pyrimidin-2-yl]amino]benzonitrile?

The IUPAC name of 4-[[5-bromo-4-[[4-[(E)-2-cyanoethenyl]-2,6-dimethylcyclohexa-2,4-dien-1-yl]amino]pyrimidin-2-yl]amino]benzonitrile (CID 163526734) is 4-[[5-bromo-4-[[4-[(E)-2-cyanoethenyl]-2,6-dimethylcyclohexa-2,4-dien-1-yl]amino]pyrimidin-2-yl]amino]benzonitrile.

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

The canonical SMILES for 4-[[5-bromo-4-[[4-[(E)-2-cyanoethenyl]-2,6-dimethylcyclohexa-2,4-dien-1-yl]amino]pyrimidin-2-yl]amino]benzonitrile is CC1=CC(/C=C/C#N)=CC(C)C1Nc1nc(Nc2ccc(C#N)cc2)ncc1Br.

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

The InChIKey is DPKUNUDDCCLGRN-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H19BrN6/c1-14-10-17(4-3-9-24)11-15(2)20(14)28-21-19(23)13-26-22(29-21)27-18-7-5-16(12-25)6-8-18/h3-8,10-11,13-14,20H,1-2H3,(H2,26,27,28,29)/b4-3+.

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

4-[[5-bromo-4-[[4-[(E)-2-cyanoethenyl]-2,6-dimethylcyclohexa-2,4-dien-1-yl]amino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 447.34 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-bromo-4-[[4-[(E)-2-cyanoethenyl]-2,6-dimethylcyclohexa-2,4-dien-1-yl]amino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 163526734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).