ethyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate

C24H27BrN4O4 — CID 126300444

About ethyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate

ethyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate (PubChem CID 126300444) has the molecular formula C24H27BrN4O4 and a molecular weight of 515.41 g/mol. Its IUPAC name is ethyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate
• PubChem CID: 126300444
• Molecular Formula: C24H27BrN4O4
• Molecular Weight: 515.41 g/mol
• Exact Mass: 514.12
• IUPAC Name: ethyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate
• SMILES: CCOC(=O)[C@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O
• InChI: InChI=1S/C24H27BrN4O4/c1-6-22-27-20-11-9-17(25)12-19(20)23(30)29(22)26-14-16-8-10-18(28(4)5)13-21(16)33-15(3)24(31)32-7-2/h8-15H,6-7H2,1-5H3/t15-/m0/s1
• InChIKey: OBFGIFBPDJSXLK-HNNXBMFYSA-N
• XLogP: 4.00
• TPSA: 86.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.41
LogP ≤ 5	4.00
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 ethyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate?

The IUPAC name of ethyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate (CID 126300444) is ethyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate.

What is the SMILES notation for ethyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate?

The canonical SMILES for ethyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate is CCOC(=O)[C@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O.

What is the InChIKey of ethyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate?

The InChIKey is OBFGIFBPDJSXLK-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H27BrN4O4/c1-6-22-27-20-11-9-17(25)12-19(20)23(30)29(22)26-14-16-8-10-18(28(4)5)13-21(16)33-15(3)24(31)32-7-2/h8-15H,6-7H2,1-5H3/t15-/m0/s1.

What are the key properties of ethyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate?

ethyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate has a molecular weight of 515.41 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate is sourced from PubChem (CID 126300444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).