2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide

C27H24BrN5O5 — CID 126297893

About 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide

2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126297893) has the molecular formula C27H24BrN5O5 and a molecular weight of 578.42 g/mol. Its IUPAC name is 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126297893
• Molecular Formula: C27H24BrN5O5
• Molecular Weight: 578.42 g/mol
• Exact Mass: 577.10
• IUPAC Name: 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1
• InChI: InChI=1S/C27H24BrN5O5/c1-16(2)26-31-23-10-6-19(28)13-22(23)27(35)32(26)29-14-18-12-21(33(36)37)9-11-24(18)38-15-25(34)30-20-7-4-17(3)5-8-20/h4-14,16H,15H2,1-3H3,(H,30,34)
• InChIKey: YKNPSBSLGMIDNF-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 128.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.42
LogP ≤ 5	5.40
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-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide (CID 126297893) is 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide?

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

What is the InChIKey of 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide?

The InChIKey is YKNPSBSLGMIDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrN5O5/c1-16(2)26-31-23-10-6-19(28)13-22(23)27(35)32(26)29-14-18-12-21(33(36)37)9-11-24(18)38-15-25(34)30-20-7-4-17(3)5-8-20/h4-14,16H,15H2,1-3H3,(H,30,34).

What are the key properties of 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide?

2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 578.42 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126297893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).