3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C27H20F3N5O — CID 126299231

About 3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one

3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 126299231) has the molecular formula C27H20F3N5O and a molecular weight of 487.49 g/mol. Its IUPAC name is 3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• PubChem CID: 126299231
• Molecular Formula: C27H20F3N5O
• Molecular Weight: 487.49 g/mol
• Exact Mass: 487.16
• IUPAC Name: 3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
• SMILES: Cc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(C)n1-c1ccccn1
• InChI: InChI=1S/C27H20F3N5O/c1-17-14-20(18(2)34(17)24-12-5-6-13-31-24)16-32-35-25(19-8-7-9-21(15-19)27(28,29)30)33-23-11-4-3-10-22(23)26(35)36/h3-16H,1-2H3
• InChIKey: WPSCVYPHKVGKHP-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.49
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The IUPAC name of 3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 126299231) is 3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

What is the SMILES notation for 3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The canonical SMILES for 3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is Cc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(C)n1-c1ccccn1.

What is the InChIKey of 3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

The InChIKey is WPSCVYPHKVGKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O/c1-17-14-20(18(2)34(17)24-12-5-6-13-31-24)16-32-35-25(19-8-7-9-21(15-19)27(28,29)30)33-23-11-4-3-10-22(23)26(35)36/h3-16H,1-2H3.

What are the key properties of 3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one?

3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 487.49 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 126299231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).