1-[(3Z)-3-(4-chlorophenoxy)iminopropyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one

C24H18ClF3N3O2+ — CID 139367258

About 1-[(3Z)-3-(4-chlorophenoxy)iminopropyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one

1-[(3Z)-3-(4-chlorophenoxy)iminopropyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 139367258) has the molecular formula C24H18ClF3N3O2+ and a molecular weight of 472.87 g/mol. Its IUPAC name is 1-[(3Z)-3-(4-chlorophenoxy)iminopropyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

• Compound Name: 1-[(3Z)-3-(4-chlorophenoxy)iminopropyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
• PubChem CID: 139367258
• Molecular Formula: C24H18ClF3N3O2+
• Molecular Weight: 472.87 g/mol
• Exact Mass: 472.10
• IUPAC Name: 1-[(3Z)-3-(4-chlorophenoxy)iminopropyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one
• SMILES: O=c1c(-c2cccc(C(F)(F)F)c2)c[n+](CC/C=N\Oc2ccc(Cl)cc2)c2ccccn12
• InChI: InChI=1S/C24H18ClF3N3O2/c25-19-8-10-20(11-9-19)33-29-12-4-13-30-16-21(23(32)31-14-2-1-7-22(30)31)17-5-3-6-18(15-17)24(26,27)28/h1-3,5-12,14-16H,4,13H2/q+1/b29-12-
• InChIKey: JFMWBXXCSKVCLX-ULPWCQAASA-N
• XLogP: 5.38
• TPSA: 46.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.87
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-3-(4-chlorophenoxy)iminopropyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?

The IUPAC name of 1-[(3Z)-3-(4-chlorophenoxy)iminopropyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one (CID 139367258) is 1-[(3Z)-3-(4-chlorophenoxy)iminopropyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one.

What is the SMILES notation for 1-[(3Z)-3-(4-chlorophenoxy)iminopropyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?

The canonical SMILES for 1-[(3Z)-3-(4-chlorophenoxy)iminopropyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one is O=c1c(-c2cccc(C(F)(F)F)c2)c[n+](CC/C=N\Oc2ccc(Cl)cc2)c2ccccn12.

What is the InChIKey of 1-[(3Z)-3-(4-chlorophenoxy)iminopropyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?

The InChIKey is JFMWBXXCSKVCLX-ULPWCQAASA-N. The full InChI is InChI=1S/C24H18ClF3N3O2/c25-19-8-10-20(11-9-19)33-29-12-4-13-30-16-21(23(32)31-14-2-1-7-22(30)31)17-5-3-6-18(15-17)24(26,27)28/h1-3,5-12,14-16H,4,13H2/q+1/b29-12-.

What are the key properties of 1-[(3Z)-3-(4-chlorophenoxy)iminopropyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one?

1-[(3Z)-3-(4-chlorophenoxy)iminopropyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 472.87 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3Z)-3-(4-chlorophenoxy)iminopropyl]-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 139367258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).