methyl (2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoate

C22H21BrN4O6 — CID 126287726

About methyl (2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoate

methyl (2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoate (PubChem CID 126287726) has the molecular formula C22H21BrN4O6 and a molecular weight of 517.34 g/mol. Its IUPAC name is methyl (2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoate
• PubChem CID: 126287726
• Molecular Formula: C22H21BrN4O6
• Molecular Weight: 517.34 g/mol
• Exact Mass: 516.06
• IUPAC Name: methyl (2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoate
• SMILES: COC(=O)[C@H](C)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C22H21BrN4O6/c1-12(2)20-25-17-7-6-15(23)10-16(17)21(28)26(20)24-11-14-5-8-19(18(9-14)27(30)31)33-13(3)22(29)32-4/h5-13H,1-4H3/t13-/m0/s1
• InChIKey: DXTBHZHTAKXUAC-ZDUSSCGKSA-N
• XLogP: 4.01
• TPSA: 125.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.34
LogP ≤ 5	4.01
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 methyl (2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoate?

The IUPAC name of methyl (2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoate (CID 126287726) is methyl (2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoate.

What is the SMILES notation for methyl (2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoate?

The canonical SMILES for methyl (2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoate is COC(=O)[C@H](C)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-].

What is the InChIKey of methyl (2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoate?

The InChIKey is DXTBHZHTAKXUAC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21BrN4O6/c1-12(2)20-25-17-7-6-15(23)10-16(17)21(28)26(20)24-11-14-5-8-19(18(9-14)27(30)31)33-13(3)22(29)32-4/h5-13H,1-4H3/t13-/m0/s1.

What are the key properties of methyl (2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoate?

methyl (2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoate has a molecular weight of 517.34 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoate is sourced from PubChem (CID 126287726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).