2-imidazol-1-ylethyl (E)-5-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoate

C24H21BrN6O3 — CID 57478985

About 2-imidazol-1-ylethyl (E)-5-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoate

2-imidazol-1-ylethyl (E)-5-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoate (PubChem CID 57478985) has the molecular formula C24H21BrN6O3 and a molecular weight of 521.38 g/mol. Its IUPAC name is 2-imidazol-1-ylethyl (E)-5-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoate.

Molecular Properties

• Compound Name: 2-imidazol-1-ylethyl (E)-5-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoate
• PubChem CID: 57478985
• Molecular Formula: C24H21BrN6O3
• Molecular Weight: 521.38 g/mol
• Exact Mass: 520.09
• IUPAC Name: 2-imidazol-1-ylethyl (E)-5-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoate
• SMILES: O=C(/C=C/CC(=O)OCCn1ccnc1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
• InChI: InChI=1S/C24H21BrN6O3/c25-17-3-1-4-18(13-17)30-24-20-14-19(7-8-21(20)27-15-28-24)29-22(32)5-2-6-23(33)34-12-11-31-10-9-26-16-31/h1-5,7-10,13-16H,6,11-12H2,(H,29,32)(H,27,28,30)/b5-2+
• InChIKey: WZAHEDPVCVUFIP-GORDUTHDSA-N
• XLogP: 4.46
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.38
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-ylethyl (E)-5-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoate?

The IUPAC name of 2-imidazol-1-ylethyl (E)-5-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoate (CID 57478985) is 2-imidazol-1-ylethyl (E)-5-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoate.

What is the SMILES notation for 2-imidazol-1-ylethyl (E)-5-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoate?

The canonical SMILES for 2-imidazol-1-ylethyl (E)-5-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoate is O=C(/C=C/CC(=O)OCCn1ccnc1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.

What is the InChIKey of 2-imidazol-1-ylethyl (E)-5-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoate?

The InChIKey is WZAHEDPVCVUFIP-GORDUTHDSA-N. The full InChI is InChI=1S/C24H21BrN6O3/c25-17-3-1-4-18(13-17)30-24-20-14-19(7-8-21(20)27-15-28-24)29-22(32)5-2-6-23(33)34-12-11-31-10-9-26-16-31/h1-5,7-10,13-16H,6,11-12H2,(H,29,32)(H,27,28,30)/b5-2+.

What are the key properties of 2-imidazol-1-ylethyl (E)-5-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoate?

2-imidazol-1-ylethyl (E)-5-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoate has a molecular weight of 521.38 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-imidazol-1-ylethyl (E)-5-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoate is sourced from PubChem (CID 57478985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).