[(1-amino-2-methoxyethylidene)amino]-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-methylideneazanium

C25H23ClFN6O2+ — CID 91504412

About [(1-amino-2-methoxyethylidene)amino]-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-methylideneazanium

[(1-amino-2-methoxyethylidene)amino]-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-methylideneazanium (PubChem CID 91504412) has the molecular formula C25H23ClFN6O2+ and a molecular weight of 493.95 g/mol. Its IUPAC name is [(1-amino-2-methoxyethylidene)amino]-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-methylideneazanium.

Molecular Properties

• Compound Name: [(1-amino-2-methoxyethylidene)amino]-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-methylideneazanium
• PubChem CID: 91504412
• Molecular Formula: C25H23ClFN6O2+
• Molecular Weight: 493.95 g/mol
• Exact Mass: 493.15
• IUPAC Name: [(1-amino-2-methoxyethylidene)amino]-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-methylideneazanium
• SMILES: C=[N+](N=C(N)COC)c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
• InChI: InChI=1S/C25H23ClFN6O2/c1-33(32-24(28)14-34-2)19-7-8-22-20(12-19)25(30-15-29-22)31-18-6-9-23(21(26)11-18)35-13-16-4-3-5-17(27)10-16/h3-12,15H,1,13-14H2,2H3,(H2,28,32)(H,29,30,31)/q+1
• InChIKey: RCXNNHVUCZMUDR-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 97.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.95
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-amino-2-methoxyethylidene)amino]-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-methylideneazanium?

The IUPAC name of [(1-amino-2-methoxyethylidene)amino]-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-methylideneazanium (CID 91504412) is [(1-amino-2-methoxyethylidene)amino]-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-methylideneazanium.

What is the SMILES notation for [(1-amino-2-methoxyethylidene)amino]-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-methylideneazanium?

The canonical SMILES for [(1-amino-2-methoxyethylidene)amino]-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-methylideneazanium is C=[N+](N=C(N)COC)c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1.

What is the InChIKey of [(1-amino-2-methoxyethylidene)amino]-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-methylideneazanium?

The InChIKey is RCXNNHVUCZMUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN6O2/c1-33(32-24(28)14-34-2)19-7-8-22-20(12-19)25(30-15-29-22)31-18-6-9-23(21(26)11-18)35-13-16-4-3-5-17(27)10-16/h3-12,15H,1,13-14H2,2H3,(H2,28,32)(H,29,30,31)/q+1.

What are the key properties of [(1-amino-2-methoxyethylidene)amino]-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-methylideneazanium?

[(1-amino-2-methoxyethylidene)amino]-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-methylideneazanium has a molecular weight of 493.95 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1-amino-2-methoxyethylidene)amino]-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-methylideneazanium is sourced from PubChem (CID 91504412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).