2-[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetonitrile

C29H27BrN4O3 — CID 126299149

About 2-[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetonitrile

2-[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetonitrile (PubChem CID 126299149) has the molecular formula C29H27BrN4O3 and a molecular weight of 559.46 g/mol. Its IUPAC name is 2-[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetonitrile
• PubChem CID: 126299149
• Molecular Formula: C29H27BrN4O3
• Molecular Weight: 559.46 g/mol
• Exact Mass: 558.13
• IUPAC Name: 2-[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetonitrile
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OCC#N)c(Br)c2)cc1C(C)C
• InChI: InChI=1S/C29H27BrN4O3/c1-5-36-27-14-19(4)23(16-22(27)18(2)3)28-33-25-9-7-6-8-21(25)29(35)34(28)32-17-20-10-11-26(24(30)15-20)37-13-12-31/h6-11,14-18H,5,13H2,1-4H3
• InChIKey: GJDUHPVDEHCRMM-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 89.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.46
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
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-[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetonitrile?

The IUPAC name of 2-[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetonitrile (CID 126299149) is 2-[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetonitrile.

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

The canonical SMILES for 2-[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetonitrile is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OCC#N)c(Br)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]phenoxy]acetonitrile?

The InChIKey is GJDUHPVDEHCRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN4O3/c1-5-36-27-14-19(4)23(16-22(27)18(2)3)28-33-25-9-7-6-8-21(25)29(35)34(28)32-17-20-10-11-26(24(30)15-20)37-13-12-31/h6-11,14-18H,5,13H2,1-4H3.

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

2-[2-bromo-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetonitrile has a molecular weight of 559.46 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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]phenoxy]acetonitrile is sourced from PubChem (CID 126299149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).