N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-propan-2-yloxyiminomethyl]quinazolin-4-amine

C25H22ClFN4O2 — CID 11856291

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-propan-2-yloxyiminomethyl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-propan-2-yloxyiminomethyl]quinazolin-4-amine (PubChem CID 11856291) has the molecular formula C25H22ClFN4O2 and a molecular weight of 464.93 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-propan-2-yloxyiminomethyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-propan-2-yloxyiminomethyl]quinazolin-4-amine
• PubChem CID: 11856291
• Molecular Formula: C25H22ClFN4O2
• Molecular Weight: 464.93 g/mol
• Exact Mass: 464.14
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-propan-2-yloxyiminomethyl]quinazolin-4-amine
• SMILES: CC(C)O/N=C/c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
• InChI: InChI=1S/C25H22ClFN4O2/c1-16(2)33-30-13-17-6-8-23-21(11-17)25(29-15-28-23)31-20-7-9-24(22(26)12-20)32-14-18-4-3-5-19(27)10-18/h3-13,15-16H,14H2,1-2H3,(H,28,29,31)/b30-13+
• InChIKey: MRTAGLMKQMKBGO-VVEOGCPPSA-N
• XLogP: 6.50
• TPSA: 68.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.93
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-propan-2-yloxyiminomethyl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-propan-2-yloxyiminomethyl]quinazolin-4-amine (CID 11856291) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-propan-2-yloxyiminomethyl]quinazolin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-propan-2-yloxyiminomethyl]quinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-propan-2-yloxyiminomethyl]quinazolin-4-amine is CC(C)O/N=C/c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-propan-2-yloxyiminomethyl]quinazolin-4-amine?

The InChIKey is MRTAGLMKQMKBGO-VVEOGCPPSA-N. The full InChI is InChI=1S/C25H22ClFN4O2/c1-16(2)33-30-13-17-6-8-23-21(11-17)25(29-15-28-23)31-20-7-9-24(22(26)12-20)32-14-18-4-3-5-19(27)10-18/h3-13,15-16H,14H2,1-2H3,(H,28,29,31)/b30-13+.

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-propan-2-yloxyiminomethyl]quinazolin-4-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-propan-2-yloxyiminomethyl]quinazolin-4-amine has a molecular weight of 464.93 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-propan-2-yloxyiminomethyl]quinazolin-4-amine is sourced from PubChem (CID 11856291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).