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

C22H21BrN4O6 — CID 126295978

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

ethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoate (PubChem CID 126295978) has the molecular formula C22H21BrN4O6 and a molecular weight of 517.34 g/mol. Its IUPAC name is ethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoate
• PubChem CID: 126295978
• Molecular Formula: C22H21BrN4O6
• Molecular Weight: 517.34 g/mol
• Exact Mass: 516.06
• IUPAC Name: ethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoate
• SMILES: CCOC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O
• InChI: InChI=1S/C22H21BrN4O6/c1-4-20-25-18-8-6-15(23)11-17(18)21(28)26(20)24-12-14-10-16(27(30)31)7-9-19(14)33-13(3)22(29)32-5-2/h6-13H,4-5H2,1-3H3/t13-/m1/s1
• InChIKey: IJIRGZOICDVRQA-CYBMUJFWSA-N
• XLogP: 3.84
• TPSA: 125.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.34
LogP ≤ 5	3.84
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-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoate?

The IUPAC name of ethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoate (CID 126295978) is ethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoate.

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

The canonical SMILES for ethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O.

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

The InChIKey is IJIRGZOICDVRQA-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H21BrN4O6/c1-4-20-25-18-8-6-15(23)11-17(18)21(28)26(20)24-12-14-10-16(27(30)31)7-9-19(14)33-13(3)22(29)32-5-2/h6-13H,4-5H2,1-3H3/t13-/m1/s1.

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

ethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoate has a molecular weight of 517.34 g/mol, XLogP of 3.84, 8 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-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoate is sourced from PubChem (CID 126295978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).