[2,4-dibromo-6-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate

C25H17Br2N3O5 — CID 126135419

About [2,4-dibromo-6-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate

[2,4-dibromo-6-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 126135419) has the molecular formula C25H17Br2N3O5 and a molecular weight of 599.24 g/mol. Its IUPAC name is [2,4-dibromo-6-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate
• PubChem CID: 126135419
• Molecular Formula: C25H17Br2N3O5
• Molecular Weight: 599.24 g/mol
• Exact Mass: 596.95
• IUPAC Name: [2,4-dibromo-6-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate
• SMILES: CCc1nc2ccccc2c(=O)n1N=Cc1cc(Br)cc(Br)c1OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H17Br2N3O5/c1-2-22-29-19-6-4-3-5-17(19)24(31)30(22)28-12-15-9-16(26)11-18(27)23(15)35-25(32)14-7-8-20-21(10-14)34-13-33-20/h3-12H,2,13H2,1H3
• InChIKey: QVVJEMZEIAGJAG-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.24
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The IUPAC name of [2,4-dibromo-6-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 126135419) is [2,4-dibromo-6-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for [2,4-dibromo-6-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The canonical SMILES for [2,4-dibromo-6-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate is CCc1nc2ccccc2c(=O)n1N=Cc1cc(Br)cc(Br)c1OC(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of [2,4-dibromo-6-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The InChIKey is QVVJEMZEIAGJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Br2N3O5/c1-2-22-29-19-6-4-3-5-17(19)24(31)30(22)28-12-15-9-16(26)11-18(27)23(15)35-25(32)14-7-8-20-21(10-14)34-13-33-20/h3-12H,2,13H2,1H3.

What are the key properties of [2,4-dibromo-6-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate?

[2,4-dibromo-6-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 599.24 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[(2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126135419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).