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

C21H19BrIN3O4 — CID 126322575

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

2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetic acid (PubChem CID 126322575) has the molecular formula C21H19BrIN3O4 and a molecular weight of 584.21 g/mol. Its IUPAC name is 2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetic acid
• PubChem CID: 126322575
• Molecular Formula: C21H19BrIN3O4
• Molecular Weight: 584.21 g/mol
• Exact Mass: 582.96
• IUPAC Name: 2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetic acid
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(I)c1
• InChI: InChI=1S/C21H19BrIN3O4/c1-3-12(2)20-25-17-6-5-14(22)9-15(17)21(29)26(20)24-10-13-4-7-18(16(23)8-13)30-11-19(27)28/h4-10,12H,3,11H2,1-2H3,(H,27,28)/t12-/m1/s1
• InChIKey: QDHFDFMZXFQJLB-GFCCVEGCSA-N
• XLogP: 4.62
• TPSA: 93.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.21
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
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]acetic acid?

The IUPAC name of 2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetic acid (CID 126322575) is 2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetic acid.

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

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

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

The InChIKey is QDHFDFMZXFQJLB-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19BrIN3O4/c1-3-12(2)20-25-17-6-5-14(22)9-15(17)21(29)26(20)24-10-13-4-7-18(16(23)8-13)30-11-19(27)28/h4-10,12H,3,11H2,1-2H3,(H,27,28)/t12-/m1/s1.

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

2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetic acid has a molecular weight of 584.21 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 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]acetic acid is sourced from PubChem (CID 126322575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).