methyl (2R)-2-[2,3-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate

C24H24Br3N3O5 — CID 126287027

About methyl (2R)-2-[2,3-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate

methyl (2R)-2-[2,3-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate (PubChem CID 126287027) has the molecular formula C24H24Br3N3O5 and a molecular weight of 674.18 g/mol. Its IUPAC name is methyl (2R)-2-[2,3-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[2,3-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
• PubChem CID: 126287027
• Molecular Formula: C24H24Br3N3O5
• Molecular Weight: 674.18 g/mol
• Exact Mass: 670.93
• IUPAC Name: methyl (2R)-2-[2,3-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
• SMILES: COC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)c1Br
• InChI: InChI=1S/C24H24Br3N3O5/c1-12(22(32)34-6)35-20-17(33-5)9-13(18(26)19(20)27)11-28-30-21(31)15-10-14(25)7-8-16(15)29-23(30)24(2,3)4/h7-12H,1-6H3/t12-/m1/s1
• InChIKey: MJSAPPNWKLELKT-GFCCVEGCSA-N
• XLogP: 5.81
• TPSA: 92.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.18
LogP ≤ 5	5.81
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 (2R)-2-[2,3-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate?

The IUPAC name of methyl (2R)-2-[2,3-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate (CID 126287027) is methyl (2R)-2-[2,3-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate.

What is the SMILES notation for methyl (2R)-2-[2,3-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate?

The canonical SMILES for methyl (2R)-2-[2,3-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate is COC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)c1Br.

What is the InChIKey of methyl (2R)-2-[2,3-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate?

The InChIKey is MJSAPPNWKLELKT-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H24Br3N3O5/c1-12(22(32)34-6)35-20-17(33-5)9-13(18(26)19(20)27)11-28-30-21(31)15-10-14(25)7-8-16(15)29-23(30)24(2,3)4/h7-12H,1-6H3/t12-/m1/s1.

What are the key properties of methyl (2R)-2-[2,3-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate?

methyl (2R)-2-[2,3-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate has a molecular weight of 674.18 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[2,3-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate is sourced from PubChem (CID 126287027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).