[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenyl] acetate

C25H25BrN4O6 — CID 126330257

About [4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenyl] acetate

[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenyl] acetate (PubChem CID 126330257) has the molecular formula C25H25BrN4O6 and a molecular weight of 557.40 g/mol. Its IUPAC name is [4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenyl] acetate.

Molecular Properties

• Compound Name: [4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenyl] acetate
• PubChem CID: 126330257
• Molecular Formula: C25H25BrN4O6
• Molecular Weight: 557.40 g/mol
• Exact Mass: 556.10
• IUPAC Name: [4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenyl] acetate
• SMILES: CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC(C)=O
• InChI: InChI=1S/C25H25BrN4O6/c1-3-35-22-12-16(11-21(30(33)34)23(22)36-15(2)31)14-27-29-24(17-7-5-4-6-8-17)28-20-10-9-18(26)13-19(20)25(29)32/h9-14,17H,3-8H2,1-2H3
• InChIKey: RFQTVPTWVDDPJI-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 125.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.40
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenyl] acetate?

The IUPAC name of [4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenyl] acetate (CID 126330257) is [4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenyl] acetate.

What is the SMILES notation for [4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenyl] acetate?

The canonical SMILES for [4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenyl] acetate is CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC(C)=O.

What is the InChIKey of [4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenyl] acetate?

The InChIKey is RFQTVPTWVDDPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O6/c1-3-35-22-12-16(11-21(30(33)34)23(22)36-15(2)31)14-27-29-24(17-7-5-4-6-8-17)28-20-10-9-18(26)13-19(20)25(29)32/h9-14,17H,3-8H2,1-2H3.

What are the key properties of [4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenyl] acetate?

[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenyl] acetate has a molecular weight of 557.40 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenyl] acetate is sourced from PubChem (CID 126330257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).