N-[2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

C21H21BrN4O — CID 24871817

About N-[2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

N-[2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 24871817) has the molecular formula C21H21BrN4O and a molecular weight of 425.33 g/mol. Its IUPAC name is N-[2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

• Compound Name: N-[2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
• PubChem CID: 24871817
• Molecular Formula: C21H21BrN4O
• Molecular Weight: 425.33 g/mol
• Exact Mass: 424.09
• IUPAC Name: N-[2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
• SMILES: CN(C)CCCNc1nc(-c2cc3cc(Br)ccc3o2)nc2ccccc12
• InChI: InChI=1S/C21H21BrN4O/c1-26(2)11-5-10-23-20-16-6-3-4-7-17(16)24-21(25-20)19-13-14-12-15(22)8-9-18(14)27-19/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,23,24,25)
• InChIKey: IEJFSJVANRZEPK-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 54.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.33
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?

The IUPAC name of N-[2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 24871817) is N-[2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

What is the SMILES notation for N-[2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?

The canonical SMILES for N-[2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1nc(-c2cc3cc(Br)ccc3o2)nc2ccccc12.

What is the InChIKey of N-[2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?

The InChIKey is IEJFSJVANRZEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O/c1-26(2)11-5-10-23-20-16-6-3-4-7-17(16)24-21(25-20)19-13-14-12-15(22)8-9-18(14)27-19/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,23,24,25).

What are the key properties of N-[2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?

N-[2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 425.33 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 24871817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).