2-[5-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-phenylacetamide

C26H22Br2N4O4 — CID 126300460

About 2-[5-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-phenylacetamide

2-[5-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-phenylacetamide (PubChem CID 126300460) has the molecular formula C26H22Br2N4O4 and a molecular weight of 614.29 g/mol. Its IUPAC name is 2-[5-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-phenylacetamide
• PubChem CID: 126300460
• Molecular Formula: C26H22Br2N4O4
• Molecular Weight: 614.29 g/mol
• Exact Mass: 612.00
• IUPAC Name: 2-[5-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-phenylacetamide
• SMILES: CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C26H22Br2N4O4/c1-3-35-23-11-17(14-29-32-16(2)30-22-10-9-18(27)12-20(22)26(32)34)21(28)13-24(23)36-15-25(33)31-19-7-5-4-6-8-19/h4-14H,3,15H2,1-2H3,(H,31,33)
• InChIKey: LSNOAISZEDIOCR-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.29
LogP ≤ 5	5.53
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-[5-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-phenylacetamide?

The IUPAC name of 2-[5-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-phenylacetamide (CID 126300460) is 2-[5-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[5-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[5-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-phenylacetamide is CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)Nc1ccccc1.

What is the InChIKey of 2-[5-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-phenylacetamide?

The InChIKey is LSNOAISZEDIOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Br2N4O4/c1-3-35-23-11-17(14-29-32-16(2)30-22-10-9-18(27)12-20(22)26(32)34)21(28)13-24(23)36-15-25(33)31-19-7-5-4-6-8-19/h4-14H,3,15H2,1-2H3,(H,31,33).

What are the key properties of 2-[5-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-phenylacetamide?

2-[5-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-phenylacetamide has a molecular weight of 614.29 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 126300460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).