ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate

C24H25BrN4O6 — CID 126293302

About ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate

ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate (PubChem CID 126293302) has the molecular formula C24H25BrN4O6 and a molecular weight of 545.39 g/mol. Its IUPAC name is ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
• PubChem CID: 126293302
• Molecular Formula: C24H25BrN4O6
• Molecular Weight: 545.39 g/mol
• Exact Mass: 544.10
• IUPAC Name: ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
• SMILES: CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C24H25BrN4O6/c1-6-34-22(31)14(2)35-20-15(8-7-9-19(20)29(32)33)13-26-28-21(30)17-12-16(25)10-11-18(17)27-23(28)24(3,4)5/h7-14H,6H2,1-5H3/t14-/m1/s1
• InChIKey: YUMSNBNFAPYZEZ-CQSZACIVSA-N
• XLogP: 4.58
• TPSA: 125.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.39
LogP ≤ 5	4.58
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'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate?

The IUPAC name of ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate (CID 126293302) is ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate.

What is the SMILES notation for ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate?

The canonical SMILES for ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-].

What is the InChIKey of ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate?

The InChIKey is YUMSNBNFAPYZEZ-CQSZACIVSA-N. The full InChI is InChI=1S/C24H25BrN4O6/c1-6-34-22(31)14(2)35-20-15(8-7-9-19(20)29(32)33)13-26-28-21(30)17-12-16(25)10-11-18(17)27-23(28)24(3,4)5/h7-14H,6H2,1-5H3/t14-/m1/s1.

What are the key properties of ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate?

ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate has a molecular weight of 545.39 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate is sourced from PubChem (CID 126293302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).