2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetonitrile

C21H18BrIN4O2 — CID 126338882

About 2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetonitrile

2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetonitrile (PubChem CID 126338882) has the molecular formula C21H18BrIN4O2 and a molecular weight of 565.21 g/mol. Its IUPAC name is 2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetonitrile
• PubChem CID: 126338882
• Molecular Formula: C21H18BrIN4O2
• Molecular Weight: 565.21 g/mol
• Exact Mass: 563.97
• IUPAC Name: 2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetonitrile
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(I)c1
• InChI: InChI=1S/C21H18BrIN4O2/c1-3-13(2)20-26-18-6-5-15(22)11-16(18)21(28)27(20)25-12-14-4-7-19(17(23)10-14)29-9-8-24/h4-7,10-13H,3,9H2,1-2H3/t13-/m1/s1
• InChIKey: LVIQALWLZWHJSB-CYBMUJFWSA-N
• XLogP: 5.06
• TPSA: 80.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.21
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetonitrile?

The IUPAC name of 2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetonitrile (CID 126338882) is 2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetonitrile.

What is the SMILES notation for 2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetonitrile?

The canonical SMILES for 2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetonitrile is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(I)c1.

What is the InChIKey of 2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetonitrile?

The InChIKey is LVIQALWLZWHJSB-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H18BrIN4O2/c1-3-13(2)20-26-18-6-5-15(22)11-16(18)21(28)27(20)25-12-14-4-7-19(17(23)10-14)29-9-8-24/h4-7,10-13H,3,9H2,1-2H3/t13-/m1/s1.

What are the key properties of 2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetonitrile?

2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetonitrile has a molecular weight of 565.21 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetonitrile is sourced from PubChem (CID 126338882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).