6-chloro-4-cyclopropyl-4-(4-fluorophenyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3-(2,2,2-trifluoroethyl)quinazolin-2-one

C25H20ClF4N3O2 — CID 25184279

About 6-chloro-4-cyclopropyl-4-(4-fluorophenyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3-(2,2,2-trifluoroethyl)quinazolin-2-one

6-chloro-4-cyclopropyl-4-(4-fluorophenyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3-(2,2,2-trifluoroethyl)quinazolin-2-one (PubChem CID 25184279) has the molecular formula C25H20ClF4N3O2 and a molecular weight of 505.90 g/mol. Its IUPAC name is 6-chloro-4-cyclopropyl-4-(4-fluorophenyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3-(2,2,2-trifluoroethyl)quinazolin-2-one.

Molecular Properties

• Compound Name: 6-chloro-4-cyclopropyl-4-(4-fluorophenyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3-(2,2,2-trifluoroethyl)quinazolin-2-one
• PubChem CID: 25184279
• Molecular Formula: C25H20ClF4N3O2
• Molecular Weight: 505.90 g/mol
• Exact Mass: 505.12
• IUPAC Name: 6-chloro-4-cyclopropyl-4-(4-fluorophenyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3-(2,2,2-trifluoroethyl)quinazolin-2-one
• SMILES: O=C1N(Cc2cc[n+]([O-])cc2)c2ccc(Cl)cc2C(c2ccc(F)cc2)(C2CC2)N1CC(F)(F)F
• InChI: InChI=1S/C25H20ClF4N3O2/c26-19-5-8-22-21(13-19)25(17-1-2-17,18-3-6-20(27)7-4-18)33(15-24(28,29)30)23(34)32(22)14-16-9-11-31(35)12-10-16/h3-13,17H,1-2,14-15H2
• InChIKey: SMYPTBOGOOWNTQ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 50.49 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.90
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-cyclopropyl-4-(4-fluorophenyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3-(2,2,2-trifluoroethyl)quinazolin-2-one?

The IUPAC name of 6-chloro-4-cyclopropyl-4-(4-fluorophenyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3-(2,2,2-trifluoroethyl)quinazolin-2-one (CID 25184279) is 6-chloro-4-cyclopropyl-4-(4-fluorophenyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3-(2,2,2-trifluoroethyl)quinazolin-2-one.

What is the SMILES notation for 6-chloro-4-cyclopropyl-4-(4-fluorophenyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3-(2,2,2-trifluoroethyl)quinazolin-2-one?

The canonical SMILES for 6-chloro-4-cyclopropyl-4-(4-fluorophenyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3-(2,2,2-trifluoroethyl)quinazolin-2-one is O=C1N(Cc2cc[n+]([O-])cc2)c2ccc(Cl)cc2C(c2ccc(F)cc2)(C2CC2)N1CC(F)(F)F.

What is the InChIKey of 6-chloro-4-cyclopropyl-4-(4-fluorophenyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3-(2,2,2-trifluoroethyl)quinazolin-2-one?

The InChIKey is SMYPTBOGOOWNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF4N3O2/c26-19-5-8-22-21(13-19)25(17-1-2-17,18-3-6-20(27)7-4-18)33(15-24(28,29)30)23(34)32(22)14-16-9-11-31(35)12-10-16/h3-13,17H,1-2,14-15H2.

What are the key properties of 6-chloro-4-cyclopropyl-4-(4-fluorophenyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3-(2,2,2-trifluoroethyl)quinazolin-2-one?

6-chloro-4-cyclopropyl-4-(4-fluorophenyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3-(2,2,2-trifluoroethyl)quinazolin-2-one has a molecular weight of 505.90 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-cyclopropyl-4-(4-fluorophenyl)-1-[(1-oxidopyridin-1-ium-4-yl)methyl]-3-(2,2,2-trifluoroethyl)quinazolin-2-one is sourced from PubChem (CID 25184279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).