N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(ethylamino)ethoxyiminomethyl]quinazolin-4-amine

C26H25ClFN5O2 — CID 90965840

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(ethylamino)ethoxyiminomethyl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(ethylamino)ethoxyiminomethyl]quinazolin-4-amine (PubChem CID 90965840) has the molecular formula C26H25ClFN5O2 and a molecular weight of 493.97 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(ethylamino)ethoxyiminomethyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(ethylamino)ethoxyiminomethyl]quinazolin-4-amine
• PubChem CID: 90965840
• Molecular Formula: C26H25ClFN5O2
• Molecular Weight: 493.97 g/mol
• Exact Mass: 493.17
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(ethylamino)ethoxyiminomethyl]quinazolin-4-amine
• SMILES: CCNCCON=Cc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
• InChI: InChI=1S/C26H25ClFN5O2/c1-2-29-10-11-35-32-15-18-6-8-24-22(13-18)26(31-17-30-24)33-21-7-9-25(23(27)14-21)34-16-19-4-3-5-20(28)12-19/h3-9,12-15,17,29H,2,10-11,16H2,1H3,(H,30,31,33)
• InChIKey: MOTZFHYHFJHPTM-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 80.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.97
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(ethylamino)ethoxyiminomethyl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(ethylamino)ethoxyiminomethyl]quinazolin-4-amine (CID 90965840) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(ethylamino)ethoxyiminomethyl]quinazolin-4-amine.

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

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(ethylamino)ethoxyiminomethyl]quinazolin-4-amine is CCNCCON=Cc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1.

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

The InChIKey is MOTZFHYHFJHPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O2/c1-2-29-10-11-35-32-15-18-6-8-24-22(13-18)26(31-17-30-24)33-21-7-9-25(23(27)14-21)34-16-19-4-3-5-20(28)12-19/h3-9,12-15,17,29H,2,10-11,16H2,1H3,(H,30,31,33).

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(ethylamino)ethoxyiminomethyl]quinazolin-4-amine has a molecular weight of 493.97 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(ethylamino)ethoxyiminomethyl]quinazolin-4-amine is sourced from PubChem (CID 90965840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).