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

C23H23BrN4O7 — CID 126301474

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

propan-2-yl 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]acetate (PubChem CID 126301474) has the molecular formula C23H23BrN4O7 and a molecular weight of 547.36 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]acetate
• PubChem CID: 126301474
• Molecular Formula: C23H23BrN4O7
• Molecular Weight: 547.36 g/mol
• Exact Mass: 546.08
• IUPAC Name: propan-2-yl 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]acetate
• SMILES: CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC(C)C
• InChI: InChI=1S/C23H23BrN4O7/c1-5-33-20-9-15(8-19(28(31)32)22(20)34-12-21(29)35-13(2)3)11-25-27-14(4)26-18-7-6-16(24)10-17(18)23(27)30/h6-11,13H,5,12H2,1-4H3
• InChIKey: DQZCKQVMHWHFEG-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 135.15 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.36
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of propan-2-yl 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]acetate (CID 126301474) is propan-2-yl 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]acetate.

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

The canonical SMILES for propan-2-yl 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]acetate is CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC(C)C.

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

The InChIKey is DQZCKQVMHWHFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O7/c1-5-33-20-9-15(8-19(28(31)32)22(20)34-12-21(29)35-13(2)3)11-25-27-14(4)26-18-7-6-16(24)10-17(18)23(27)30/h6-11,13H,5,12H2,1-4H3.

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

propan-2-yl 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]acetate has a molecular weight of 547.36 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]acetate is sourced from PubChem (CID 126301474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).