1-(2,6-dimethylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenyl]-7,8-didehydroimidazo[1,2-a]pyridin-6-yl]methylideneamino]urea

C24H18F3N5O2 — CID 155149782

About 1-(2,6-dimethylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenyl]-7,8-didehydroimidazo[1,2-a]pyridin-6-yl]methylideneamino]urea

1-(2,6-dimethylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenyl]-7,8-didehydroimidazo[1,2-a]pyridin-6-yl]methylideneamino]urea (PubChem CID 155149782) has the molecular formula C24H18F3N5O2 and a molecular weight of 465.44 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenyl]-7,8-didehydroimidazo[1,2-a]pyridin-6-yl]methylideneamino]urea.

Molecular Properties

• Compound Name: 1-(2,6-dimethylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenyl]-7,8-didehydroimidazo[1,2-a]pyridin-6-yl]methylideneamino]urea
• PubChem CID: 155149782
• Molecular Formula: C24H18F3N5O2
• Molecular Weight: 465.44 g/mol
• Exact Mass: 465.14
• IUPAC Name: 1-(2,6-dimethylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenyl]-7,8-didehydroimidazo[1,2-a]pyridin-6-yl]methylideneamino]urea
• SMILES: Cc1cccc(C)c1NC(=O)N/N=C/c1c#cc2nc(-c3ccc(OC(F)(F)F)cc3)cn2c1
• InChI: InChI=1S/C24H18F3N5O2/c1-15-4-3-5-16(2)22(15)30-23(33)31-28-12-17-6-11-21-29-20(14-32(21)13-17)18-7-9-19(10-8-18)34-24(25,26)27/h3-5,7-10,12-14H,1-2H3,(H2,30,31,33)/b28-12+
• InChIKey: DNJKZKSUXVPPLS-KVSWJAHQSA-N
• XLogP: 5.27
• TPSA: 80.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.44
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 1-(2,6-dimethylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenyl]-7,8-didehydroimidazo[1,2-a]pyridin-6-yl]methylideneamino]urea?

The IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenyl]-7,8-didehydroimidazo[1,2-a]pyridin-6-yl]methylideneamino]urea (CID 155149782) is 1-(2,6-dimethylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenyl]-7,8-didehydroimidazo[1,2-a]pyridin-6-yl]methylideneamino]urea.

What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenyl]-7,8-didehydroimidazo[1,2-a]pyridin-6-yl]methylideneamino]urea?

The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenyl]-7,8-didehydroimidazo[1,2-a]pyridin-6-yl]methylideneamino]urea is Cc1cccc(C)c1NC(=O)N/N=C/c1c#cc2nc(-c3ccc(OC(F)(F)F)cc3)cn2c1.

What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenyl]-7,8-didehydroimidazo[1,2-a]pyridin-6-yl]methylideneamino]urea?

The InChIKey is DNJKZKSUXVPPLS-KVSWJAHQSA-N. The full InChI is InChI=1S/C24H18F3N5O2/c1-15-4-3-5-16(2)22(15)30-23(33)31-28-12-17-6-11-21-29-20(14-32(21)13-17)18-7-9-19(10-8-18)34-24(25,26)27/h3-5,7-10,12-14H,1-2H3,(H2,30,31,33)/b28-12+.

What are the key properties of 1-(2,6-dimethylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenyl]-7,8-didehydroimidazo[1,2-a]pyridin-6-yl]methylideneamino]urea?

1-(2,6-dimethylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenyl]-7,8-didehydroimidazo[1,2-a]pyridin-6-yl]methylideneamino]urea has a molecular weight of 465.44 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-dimethylphenyl)-3-[(E)-[2-[4-(trifluoromethoxy)phenyl]-7,8-didehydroimidazo[1,2-a]pyridin-6-yl]methylideneamino]urea is sourced from PubChem (CID 155149782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).