2-(4,5-dichloro-2-fluorophenyl)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazoline-4,6-diamine

C26H33Cl2FN4O6 — CID 69320160

About 2-(4,5-dichloro-2-fluorophenyl)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazoline-4,6-diamine

2-(4,5-dichloro-2-fluorophenyl)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazoline-4,6-diamine (PubChem CID 69320160) has the molecular formula C26H33Cl2FN4O6 and a molecular weight of 587.48 g/mol. Its IUPAC name is 2-(4,5-dichloro-2-fluorophenyl)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazoline-4,6-diamine.

Molecular Properties

• Compound Name: 2-(4,5-dichloro-2-fluorophenyl)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazoline-4,6-diamine
• PubChem CID: 69320160
• Molecular Formula: C26H33Cl2FN4O6
• Molecular Weight: 587.48 g/mol
• Exact Mass: 586.18
• IUPAC Name: 2-(4,5-dichloro-2-fluorophenyl)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazoline-4,6-diamine
• SMILES: CCOCCOCCOCCOCCOCCOc1cc2nc(-c3cc(Cl)c(Cl)cc3F)nc(N)c2cc1N
• InChI: InChI=1S/C26H33Cl2FN4O6/c1-2-34-3-4-35-5-6-36-7-8-37-9-10-38-11-12-39-24-16-23-18(14-22(24)30)25(31)33-26(32-23)17-13-19(27)20(28)15-21(17)29/h13-16H,2-12,30H2,1H3,(H2,31,32,33)
• InChIKey: YKBVSVSYHAIBRY-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 133.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.48
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-2-fluorophenyl)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazoline-4,6-diamine?

The IUPAC name of 2-(4,5-dichloro-2-fluorophenyl)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazoline-4,6-diamine (CID 69320160) is 2-(4,5-dichloro-2-fluorophenyl)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazoline-4,6-diamine.

What is the SMILES notation for 2-(4,5-dichloro-2-fluorophenyl)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazoline-4,6-diamine?

The canonical SMILES for 2-(4,5-dichloro-2-fluorophenyl)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazoline-4,6-diamine is CCOCCOCCOCCOCCOCCOc1cc2nc(-c3cc(Cl)c(Cl)cc3F)nc(N)c2cc1N.

What is the InChIKey of 2-(4,5-dichloro-2-fluorophenyl)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazoline-4,6-diamine?

The InChIKey is YKBVSVSYHAIBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2FN4O6/c1-2-34-3-4-35-5-6-36-7-8-37-9-10-38-11-12-39-24-16-23-18(14-22(24)30)25(31)33-26(32-23)17-13-19(27)20(28)15-21(17)29/h13-16H,2-12,30H2,1H3,(H2,31,32,33).

What are the key properties of 2-(4,5-dichloro-2-fluorophenyl)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazoline-4,6-diamine?

2-(4,5-dichloro-2-fluorophenyl)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazoline-4,6-diamine has a molecular weight of 587.48 g/mol, XLogP of 4.39, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,5-dichloro-2-fluorophenyl)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazoline-4,6-diamine is sourced from PubChem (CID 69320160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).