[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(1-methyl-4-nitroimidazol-2-yl)methyl]azanium

C25H26BrN8O3+ — CID 75243949

About [4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(1-methyl-4-nitroimidazol-2-yl)methyl]azanium

[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(1-methyl-4-nitroimidazol-2-yl)methyl]azanium (PubChem CID 75243949) has the molecular formula C25H26BrN8O3+ and a molecular weight of 566.44 g/mol. Its IUPAC name is [4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(1-methyl-4-nitroimidazol-2-yl)methyl]azanium.

Molecular Properties

• Compound Name: [4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(1-methyl-4-nitroimidazol-2-yl)methyl]azanium
• PubChem CID: 75243949
• Molecular Formula: C25H26BrN8O3+
• Molecular Weight: 566.44 g/mol
• Exact Mass: 565.13
• IUPAC Name: [4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(1-methyl-4-nitroimidazol-2-yl)methyl]azanium
• SMILES: Cn1cc([N+](=O)[O-])nc1C[N+](C)(C)CC=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
• InChI: InChI=1S/C25H25BrN8O3/c1-32-14-22(33(36)37)31-23(32)15-34(2,3)11-5-8-24(35)29-19-9-10-21-20(13-19)25(28-16-27-21)30-18-7-4-6-17(26)12-18/h4-10,12-14,16H,11,15H2,1-3H3,(H-,27,28,29,30,35)/p+1
• InChIKey: BTPLSIKGAWEYCG-UHFFFAOYSA-O
• XLogP: 4.55
• TPSA: 127.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.44
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(1-methyl-4-nitroimidazol-2-yl)methyl]azanium?

The IUPAC name of [4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(1-methyl-4-nitroimidazol-2-yl)methyl]azanium (CID 75243949) is [4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(1-methyl-4-nitroimidazol-2-yl)methyl]azanium.

What is the SMILES notation for [4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(1-methyl-4-nitroimidazol-2-yl)methyl]azanium?

The canonical SMILES for [4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(1-methyl-4-nitroimidazol-2-yl)methyl]azanium is Cn1cc([N+](=O)[O-])nc1C[N+](C)(C)CC=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.

What is the InChIKey of [4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(1-methyl-4-nitroimidazol-2-yl)methyl]azanium?

The InChIKey is BTPLSIKGAWEYCG-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25BrN8O3/c1-32-14-22(33(36)37)31-23(32)15-34(2,3)11-5-8-24(35)29-19-9-10-21-20(13-19)25(28-16-27-21)30-18-7-4-6-17(26)12-18/h4-10,12-14,16H,11,15H2,1-3H3,(H-,27,28,29,30,35)/p+1.

What are the key properties of [4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(1-methyl-4-nitroimidazol-2-yl)methyl]azanium?

[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(1-methyl-4-nitroimidazol-2-yl)methyl]azanium has a molecular weight of 566.44 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(1-methyl-4-nitroimidazol-2-yl)methyl]azanium is sourced from PubChem (CID 75243949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).