(2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoic acid

C21H18BrClN4O6 — CID 126302177

About (2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoic acid

(2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoic acid (PubChem CID 126302177) has the molecular formula C21H18BrClN4O6 and a molecular weight of 537.75 g/mol. Its IUPAC name is (2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoic acid
• PubChem CID: 126302177
• Molecular Formula: C21H18BrClN4O6
• Molecular Weight: 537.75 g/mol
• Exact Mass: 536.01
• IUPAC Name: (2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoic acid
• SMILES: CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1
• InChI: InChI=1S/C21H18BrClN4O6/c1-10(2)19-25-16-5-4-13(22)8-14(16)20(28)26(19)24-9-12-6-15(23)18(17(7-12)27(31)32)33-11(3)21(29)30/h4-11H,1-3H3,(H,29,30)/t11-/m0/s1
• InChIKey: GRBWCFCPRBEPTI-NSHDSACASA-N
• XLogP: 4.58
• TPSA: 136.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.75
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoic acid?

The IUPAC name of (2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoic acid (CID 126302177) is (2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoic acid.

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

The canonical SMILES for (2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoic acid is CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1.

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

The InChIKey is GRBWCFCPRBEPTI-NSHDSACASA-N. The full InChI is InChI=1S/C21H18BrClN4O6/c1-10(2)19-25-16-5-4-13(22)8-14(16)20(28)26(19)24-9-12-6-15(23)18(17(7-12)27(31)32)33-11(3)21(29)30/h4-11H,1-3H3,(H,29,30)/t11-/m0/s1.

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

(2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoic acid has a molecular weight of 537.75 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]propanoic acid is sourced from PubChem (CID 126302177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).