ethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate

C24H25Br2N3O4 — CID 126319744

About ethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate

ethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate (PubChem CID 126319744) has the molecular formula C24H25Br2N3O4 and a molecular weight of 579.29 g/mol. Its IUPAC name is ethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
• PubChem CID: 126319744
• Molecular Formula: C24H25Br2N3O4
• Molecular Weight: 579.29 g/mol
• Exact Mass: 577.02
• IUPAC Name: ethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
• SMILES: CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1Br
• InChI: InChI=1S/C24H25Br2N3O4/c1-5-14(3)22-28-20-9-8-17(25)12-18(20)23(30)29(22)27-13-16-7-10-21(19(26)11-16)33-15(4)24(31)32-6-2/h7-15H,5-6H2,1-4H3/t14-,15-/m1/s1
• InChIKey: CMRBAZANNNBMDC-HUUCEWRRSA-N
• XLogP: 5.65
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.29
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
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 ethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The IUPAC name of ethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate (CID 126319744) is ethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate.

What is the SMILES notation for ethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The canonical SMILES for ethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1Br.

What is the InChIKey of ethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?

The InChIKey is CMRBAZANNNBMDC-HUUCEWRRSA-N. The full InChI is InChI=1S/C24H25Br2N3O4/c1-5-14(3)22-28-20-9-8-17(25)12-18(20)23(30)29(22)27-13-16-7-10-21(19(26)11-16)33-15(4)24(31)32-6-2/h7-15H,5-6H2,1-4H3/t14-,15-/m1/s1.

What are the key properties of ethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate?

ethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate has a molecular weight of 579.29 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate is sourced from PubChem (CID 126319744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).