(2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid

C20H17BrIN3O5 — CID 126311396

About (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid

(2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid (PubChem CID 126311396) has the molecular formula C20H17BrIN3O5 and a molecular weight of 586.18 g/mol. Its IUPAC name is (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid
• PubChem CID: 126311396
• Molecular Formula: C20H17BrIN3O5
• Molecular Weight: 586.18 g/mol
• Exact Mass: 584.94
• IUPAC Name: (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid
• SMILES: COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1O[C@H](C)C(=O)O
• InChI: InChI=1S/C20H17BrIN3O5/c1-10(20(27)28)30-18-15(22)6-12(7-17(18)29-3)9-23-25-11(2)24-16-5-4-13(21)8-14(16)19(25)26/h4-10H,1-3H3,(H,27,28)/t10-/m1/s1
• InChIKey: MINJJWOKNNOEJK-SNVBAGLBSA-N
• XLogP: 3.81
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.18
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid?

The IUPAC name of (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid (CID 126311396) is (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid.

What is the SMILES notation for (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid?

The canonical SMILES for (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid is COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1O[C@H](C)C(=O)O.

What is the InChIKey of (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid?

The InChIKey is MINJJWOKNNOEJK-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H17BrIN3O5/c1-10(20(27)28)30-18-15(22)6-12(7-17(18)29-3)9-23-25-11(2)24-16-5-4-13(21)8-14(16)19(25)26/h4-10H,1-3H3,(H,27,28)/t10-/m1/s1.

What are the key properties of (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid?

(2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid has a molecular weight of 586.18 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126311396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).