[3-amino-2-bromo-3-[3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]prop-2-enylidene]-methylazanium

C22H20BrN6O+ — CID 163921033

About [3-amino-2-bromo-3-[3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]prop-2-enylidene]-methylazanium

[3-amino-2-bromo-3-[3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]prop-2-enylidene]-methylazanium (PubChem CID 163921033) has the molecular formula C22H20BrN6O+ and a molecular weight of 464.35 g/mol. Its IUPAC name is [3-amino-2-bromo-3-[3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]prop-2-enylidene]-methylazanium.

Molecular Properties

• Compound Name: [3-amino-2-bromo-3-[3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]prop-2-enylidene]-methylazanium
• PubChem CID: 163921033
• Molecular Formula: C22H20BrN6O+
• Molecular Weight: 464.35 g/mol
• Exact Mass: 463.09
• IUPAC Name: [3-amino-2-bromo-3-[3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]prop-2-enylidene]-methylazanium
• SMILES: C/[NH+]=C/C(Br)=C(N)c1cccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)c1
• InChI: InChI=1S/C22H19BrN6O/c1-25-12-17(23)20(24)13-5-4-6-15(9-13)27-22-26-11-14-10-19(30)28-18-8-3-2-7-16(18)21(14)29-22/h2-9,11-12H,10,24H2,1H3,(H,28,30)(H,26,27,29)/p+1/b20-17?,25-12+
• InChIKey: SHYKYAZDTZPJGB-KDGRPIHVSA-O
• XLogP: 2.19
• TPSA: 106.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.35
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-amino-2-bromo-3-[3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]prop-2-enylidene]-methylazanium?

The IUPAC name of [3-amino-2-bromo-3-[3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]prop-2-enylidene]-methylazanium (CID 163921033) is [3-amino-2-bromo-3-[3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]prop-2-enylidene]-methylazanium.

What is the SMILES notation for [3-amino-2-bromo-3-[3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]prop-2-enylidene]-methylazanium?

The canonical SMILES for [3-amino-2-bromo-3-[3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]prop-2-enylidene]-methylazanium is C/[NH+]=C/C(Br)=C(N)c1cccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)c1.

What is the InChIKey of [3-amino-2-bromo-3-[3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]prop-2-enylidene]-methylazanium?

The InChIKey is SHYKYAZDTZPJGB-KDGRPIHVSA-O. The full InChI is InChI=1S/C22H19BrN6O/c1-25-12-17(23)20(24)13-5-4-6-15(9-13)27-22-26-11-14-10-19(30)28-18-8-3-2-7-16(18)21(14)29-22/h2-9,11-12H,10,24H2,1H3,(H,28,30)(H,26,27,29)/p+1/b20-17?,25-12+.

What are the key properties of [3-amino-2-bromo-3-[3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]prop-2-enylidene]-methylazanium?

[3-amino-2-bromo-3-[3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]prop-2-enylidene]-methylazanium has a molecular weight of 464.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-2-bromo-3-[3-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]phenyl]prop-2-enylidene]-methylazanium is sourced from PubChem (CID 163921033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).