4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-[2-(ethylamino)ethoxy]quinazoline-4,6-diamine

C25H25ClFN5O2 — CID 91302522

About 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-[2-(ethylamino)ethoxy]quinazoline-4,6-diamine

4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-[2-(ethylamino)ethoxy]quinazoline-4,6-diamine (PubChem CID 91302522) has the molecular formula C25H25ClFN5O2 and a molecular weight of 481.96 g/mol. Its IUPAC name is 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-[2-(ethylamino)ethoxy]quinazoline-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-[2-(ethylamino)ethoxy]quinazoline-4,6-diamine
• PubChem CID: 91302522
• Molecular Formula: C25H25ClFN5O2
• Molecular Weight: 481.96 g/mol
• Exact Mass: 481.17
• IUPAC Name: 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-[2-(ethylamino)ethoxy]quinazoline-4,6-diamine
• SMILES: CCNCCONc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
• InChI: InChI=1S/C25H25ClFN5O2/c1-2-28-10-11-34-32-20-6-8-23-21(13-20)25(30-16-29-23)31-19-7-9-24(22(26)14-19)33-15-17-4-3-5-18(27)12-17/h3-9,12-14,16,28,32H,2,10-11,15H2,1H3,(H,29,30,31)
• InChIKey: QNMUEUUMUJEPPM-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 80.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.96
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-[2-(ethylamino)ethoxy]quinazoline-4,6-diamine?

The IUPAC name of 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-[2-(ethylamino)ethoxy]quinazoline-4,6-diamine (CID 91302522) is 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-[2-(ethylamino)ethoxy]quinazoline-4,6-diamine.

What is the SMILES notation for 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-[2-(ethylamino)ethoxy]quinazoline-4,6-diamine?

The canonical SMILES for 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-[2-(ethylamino)ethoxy]quinazoline-4,6-diamine is CCNCCONc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1.

What is the InChIKey of 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-[2-(ethylamino)ethoxy]quinazoline-4,6-diamine?

The InChIKey is QNMUEUUMUJEPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O2/c1-2-28-10-11-34-32-20-6-8-23-21(13-20)25(30-16-29-23)31-19-7-9-24(22(26)14-19)33-15-17-4-3-5-18(27)12-17/h3-9,12-14,16,28,32H,2,10-11,15H2,1H3,(H,29,30,31).

What are the key properties of 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-[2-(ethylamino)ethoxy]quinazoline-4,6-diamine?

4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-[2-(ethylamino)ethoxy]quinazoline-4,6-diamine has a molecular weight of 481.96 g/mol, XLogP of 5.70, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-[2-(ethylamino)ethoxy]quinazoline-4,6-diamine is sourced from PubChem (CID 91302522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).