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

C20H16Br2ClN3O5 — CID 126283389

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

(2S)-2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoic acid (PubChem CID 126283389) has the molecular formula C20H16Br2ClN3O5 and a molecular weight of 573.63 g/mol. Its IUPAC name is (2S)-2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoic acid
• PubChem CID: 126283389
• Molecular Formula: C20H16Br2ClN3O5
• Molecular Weight: 573.63 g/mol
• Exact Mass: 570.91
• IUPAC Name: (2S)-2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoic acid
• SMILES: COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1O[C@@H](C)C(=O)O
• InChI: InChI=1S/C20H16Br2ClN3O5/c1-9(20(28)29)31-18-15(30-3)6-11(16(22)17(18)23)8-24-26-10(2)25-14-5-4-12(21)7-13(14)19(26)27/h4-9H,1-3H3,(H,28,29)/t9-/m0/s1
• InChIKey: BDSBEXWRBCAWGW-VIFPVBQESA-N
• XLogP: 4.63
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.63
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoic acid?

The IUPAC name of (2S)-2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoic acid (CID 126283389) is (2S)-2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoic acid.

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

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

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

The InChIKey is BDSBEXWRBCAWGW-VIFPVBQESA-N. The full InChI is InChI=1S/C20H16Br2ClN3O5/c1-9(20(28)29)31-18-15(30-3)6-11(16(22)17(18)23)8-24-26-10(2)25-14-5-4-12(21)7-13(14)19(26)27/h4-9H,1-3H3,(H,28,29)/t9-/m0/s1.

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

(2S)-2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoic acid has a molecular weight of 573.63 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126283389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).