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

C20H16Br2ClN3O5 — CID 126286949

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

methyl 2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate (PubChem CID 126286949) has the molecular formula C20H16Br2ClN3O5 and a molecular weight of 573.63 g/mol. Its IUPAC name is methyl 2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate
• PubChem CID: 126286949
• Molecular Formula: C20H16Br2ClN3O5
• Molecular Weight: 573.63 g/mol
• Exact Mass: 570.91
• IUPAC Name: methyl 2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate
• SMILES: COC(=O)COc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c1Cl
• InChI: InChI=1S/C20H16Br2ClN3O5/c1-10-25-14-5-4-12(21)7-13(14)20(28)26(10)24-8-11-6-15(29-2)19(18(23)17(11)22)31-9-16(27)30-3/h4-8H,9H2,1-3H3
• InChIKey: JWJHWBDRSYFWQU-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.63
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate (CID 126286949) is methyl 2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate.

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

The canonical SMILES for methyl 2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate is COC(=O)COc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c1Cl.

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

The InChIKey is JWJHWBDRSYFWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br2ClN3O5/c1-10-25-14-5-4-12(21)7-13(14)20(28)26(10)24-8-11-6-15(29-2)19(18(23)17(11)22)31-9-16(27)30-3/h4-8H,9H2,1-3H3.

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

methyl 2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate has a molecular weight of 573.63 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126286949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).