2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide

C27H23Br2ClN4O4 — CID 126295047

About 2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide

2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide (PubChem CID 126295047) has the molecular formula C27H23Br2ClN4O4 and a molecular weight of 662.77 g/mol. Its IUPAC name is 2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide
• PubChem CID: 126295047
• Molecular Formula: C27H23Br2ClN4O4
• Molecular Weight: 662.77 g/mol
• Exact Mass: 659.98
• IUPAC Name: 2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide
• SMILES: COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C27H23Br2ClN4O4/c1-15(2)26-33-20-10-9-17(28)12-19(20)27(36)34(26)31-13-16-11-21(37-3)25(24(30)23(16)29)38-14-22(35)32-18-7-5-4-6-8-18/h4-13,15H,14H2,1-3H3,(H,32,35)
• InChIKey: CPYGSXPJZIPKPX-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.77
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide?

The IUPAC name of 2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide (CID 126295047) is 2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide is COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCC(=O)Nc1ccccc1.

What is the InChIKey of 2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide?

The InChIKey is CPYGSXPJZIPKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Br2ClN4O4/c1-15(2)26-33-20-10-9-17(28)12-19(20)27(36)34(26)31-13-16-11-21(37-3)25(24(30)23(16)29)38-14-22(35)32-18-7-5-4-6-8-18/h4-13,15H,14H2,1-3H3,(H,32,35).

What are the key properties of 2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide?

2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide has a molecular weight of 662.77 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 126295047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).