2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]acetic acid

C21H18BrClN4O6 — CID 126330247

About 2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]acetic acid

2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]acetic acid (PubChem CID 126330247) has the molecular formula C21H18BrClN4O6 and a molecular weight of 537.75 g/mol. Its IUPAC name is 2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]acetic acid
• PubChem CID: 126330247
• Molecular Formula: C21H18BrClN4O6
• Molecular Weight: 537.75 g/mol
• Exact Mass: 536.01
• IUPAC Name: 2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]acetic acid
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)O
• InChI: InChI=1S/C21H18BrClN4O6/c1-3-11(2)20-25-16-5-4-13(22)7-15(16)21(30)26(20)24-9-12-6-14(23)8-17(27(31)32)19(12)33-10-18(28)29/h4-9,11H,3,10H2,1-2H3,(H,28,29)/t11-/m1/s1
• InChIKey: RAJBTYQAKNFESY-LLVKDONJSA-N
• XLogP: 4.58
• TPSA: 136.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• 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 2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]acetic acid?

The IUPAC name of 2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]acetic acid (CID 126330247) is 2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]acetic acid.

What is the SMILES notation for 2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]acetic acid?

The canonical SMILES for 2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]acetic acid is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)O.

What is the InChIKey of 2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]acetic acid?

The InChIKey is RAJBTYQAKNFESY-LLVKDONJSA-N. The full InChI is InChI=1S/C21H18BrClN4O6/c1-3-11(2)20-25-16-5-4-13(22)7-15(16)21(30)26(20)24-9-12-6-14(23)8-17(27(31)32)19(12)33-10-18(28)29/h4-9,11H,3,10H2,1-2H3,(H,28,29)/t11-/m1/s1.

What are the key properties of 2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]acetic acid?

2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]acetic acid has a molecular weight of 537.75 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]acetic acid is sourced from PubChem (CID 126330247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).