2-[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide

C29H28BrN5O6 — CID 126296002

About 2-[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide

2-[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide (PubChem CID 126296002) has the molecular formula C29H28BrN5O6 and a molecular weight of 622.48 g/mol. Its IUPAC name is 2-[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide
• PubChem CID: 126296002
• Molecular Formula: C29H28BrN5O6
• Molecular Weight: 622.48 g/mol
• Exact Mass: 621.12
• IUPAC Name: 2-[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)c(OCC(N)=O)c([N+](=O)[O-])c2)cc1C(C)C
• InChI: InChI=1S/C29H28BrN5O6/c1-5-40-25-10-17(4)21(13-20(25)16(2)3)28-33-23-9-7-6-8-19(23)29(37)34(28)32-14-18-11-22(30)27(41-15-26(31)36)24(12-18)35(38)39/h6-14,16H,5,15H2,1-4H3,(H2,31,36)
• InChIKey: PKZFHTWSJJKYID-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 151.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.48
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide?

The IUPAC name of 2-[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide (CID 126296002) is 2-[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide.

What is the SMILES notation for 2-[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide?

The canonical SMILES for 2-[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Br)c(OCC(N)=O)c([N+](=O)[O-])c2)cc1C(C)C.

What is the InChIKey of 2-[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide?

The InChIKey is PKZFHTWSJJKYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrN5O6/c1-5-40-25-10-17(4)21(13-20(25)16(2)3)28-33-23-9-7-6-8-19(23)29(37)34(28)32-14-18-11-22(30)27(41-15-26(31)36)24(12-18)35(38)39/h6-14,16H,5,15H2,1-4H3,(H2,31,36).

What are the key properties of 2-[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide?

2-[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide has a molecular weight of 622.48 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide is sourced from PubChem (CID 126296002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).