2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide

C28H26BrN5O5 — CID 126302020

About 2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide

2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126302020) has the molecular formula C28H26BrN5O5 and a molecular weight of 592.45 g/mol. Its IUPAC name is 2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126302020
• Molecular Formula: C28H26BrN5O5
• Molecular Weight: 592.45 g/mol
• Exact Mass: 591.11
• IUPAC Name: 2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1
• InChI: InChI=1S/C28H26BrN5O5/c1-17-5-8-20(9-6-17)31-25(35)16-39-24-12-10-21(34(37)38)13-18(24)15-30-33-26(36)22-14-19(29)7-11-23(22)32-27(33)28(2,3)4/h5-15H,16H2,1-4H3,(H,31,35)
• InChIKey: RSNRLLLMKJMPGW-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 128.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.45
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide (CID 126302020) is 2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1.

What is the InChIKey of 2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide?

The InChIKey is RSNRLLLMKJMPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN5O5/c1-17-5-8-20(9-6-17)31-25(35)16-39-24-12-10-21(34(37)38)13-18(24)15-30-33-26(36)22-14-19(29)7-11-23(22)32-27(33)28(2,3)4/h5-15H,16H2,1-4H3,(H,31,35).

What are the key properties of 2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide?

2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 592.45 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126302020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).