N-(5-tert-butyl-2-nitroselenophen-3-yl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

C24H31N5O5Se — CID 86698283

About N-(5-tert-butyl-2-nitroselenophen-3-yl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

N-(5-tert-butyl-2-nitroselenophen-3-yl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine (PubChem CID 86698283) has the molecular formula C24H31N5O5Se and a molecular weight of 548.50 g/mol. Its IUPAC name is N-(5-tert-butyl-2-nitroselenophen-3-yl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine.

Molecular Properties

• Compound Name: N-(5-tert-butyl-2-nitroselenophen-3-yl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
• PubChem CID: 86698283
• Molecular Formula: C24H31N5O5Se
• Molecular Weight: 548.50 g/mol
• Exact Mass: 549.15
• IUPAC Name: N-(5-tert-butyl-2-nitroselenophen-3-yl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
• SMILES: COc1cc2ncnc(Nc3cc(C(C)(C)C)[se]c3[N+](=O)[O-])c2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C24H31N5O5Se/c1-24(2,3)21-14-18(23(35-21)29(30)31)27-22-16-12-20(19(32-4)13-17(16)25-15-26-22)34-9-5-6-28-7-10-33-11-8-28/h12-15H,5-11H2,1-4H3,(H,25,26,27)
• InChIKey: QNVGEIXTWZATFL-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 111.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.50
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-nitroselenophen-3-yl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?

The IUPAC name of N-(5-tert-butyl-2-nitroselenophen-3-yl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine (CID 86698283) is N-(5-tert-butyl-2-nitroselenophen-3-yl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine.

What is the SMILES notation for N-(5-tert-butyl-2-nitroselenophen-3-yl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?

The canonical SMILES for N-(5-tert-butyl-2-nitroselenophen-3-yl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine is COc1cc2ncnc(Nc3cc(C(C)(C)C)[se]c3[N+](=O)[O-])c2cc1OCCCN1CCOCC1.

What is the InChIKey of N-(5-tert-butyl-2-nitroselenophen-3-yl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?

The InChIKey is QNVGEIXTWZATFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O5Se/c1-24(2,3)21-14-18(23(35-21)29(30)31)27-22-16-12-20(19(32-4)13-17(16)25-15-26-22)34-9-5-6-28-7-10-33-11-8-28/h12-15H,5-11H2,1-4H3,(H,25,26,27).

What are the key properties of N-(5-tert-butyl-2-nitroselenophen-3-yl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine?

N-(5-tert-butyl-2-nitroselenophen-3-yl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine has a molecular weight of 548.50 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-tert-butyl-2-nitroselenophen-3-yl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 86698283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).