ethyl (2S)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate

C25H27BrN4O7 — CID 126326739

About ethyl (2S)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate

ethyl (2S)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate (PubChem CID 126326739) has the molecular formula C25H27BrN4O7 and a molecular weight of 575.42 g/mol. Its IUPAC name is ethyl (2S)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate
• PubChem CID: 126326739
• Molecular Formula: C25H27BrN4O7
• Molecular Weight: 575.42 g/mol
• Exact Mass: 574.11
• IUPAC Name: ethyl (2S)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(O[C@@H](C)C(=O)OCC)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H27BrN4O7/c1-5-8-22-28-19-10-9-17(26)13-18(19)24(31)29(22)27-14-16-11-20(30(33)34)23(21(12-16)35-6-2)37-15(4)25(32)36-7-3/h9-15H,5-8H2,1-4H3/t15-/m0/s1
• InChIKey: QPKHMDDISKPXPN-HNNXBMFYSA-N
• XLogP: 4.63
• TPSA: 135.15 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.42
LogP ≤ 5	4.63
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 ethyl (2S)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate?

The IUPAC name of ethyl (2S)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate (CID 126326739) is ethyl (2S)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate.

What is the SMILES notation for ethyl (2S)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate?

The canonical SMILES for ethyl (2S)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(O[C@@H](C)C(=O)OCC)c([N+](=O)[O-])c1.

What is the InChIKey of ethyl (2S)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate?

The InChIKey is QPKHMDDISKPXPN-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H27BrN4O7/c1-5-8-22-28-19-10-9-17(26)13-18(19)24(31)29(22)27-14-16-11-20(30(33)34)23(21(12-16)35-6-2)37-15(4)25(32)36-7-3/h9-15H,5-8H2,1-4H3/t15-/m0/s1.

What are the key properties of ethyl (2S)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate?

ethyl (2S)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate has a molecular weight of 575.42 g/mol, XLogP of 4.63, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate is sourced from PubChem (CID 126326739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).