N-[2-(1-benzofuran-2-yl)-7-fluoroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride

C21H23Cl2FN4O — CID 69069935

About N-[2-(1-benzofuran-2-yl)-7-fluoroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride

N-[2-(1-benzofuran-2-yl)-7-fluoroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride (PubChem CID 69069935) has the molecular formula C21H23Cl2FN4O and a molecular weight of 437.35 g/mol. Its IUPAC name is N-[2-(1-benzofuran-2-yl)-7-fluoroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

• Compound Name: N-[2-(1-benzofuran-2-yl)-7-fluoroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
• PubChem CID: 69069935
• Molecular Formula: C21H23Cl2FN4O
• Molecular Weight: 437.35 g/mol
• Exact Mass: 436.12
• IUPAC Name: N-[2-(1-benzofuran-2-yl)-7-fluoroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
• SMILES: CN(C)CCCNc1nc(-c2cc3ccccc3o2)nc2cc(F)ccc12.Cl.Cl
• InChI: InChI=1S/C21H21FN4O.2ClH/c1-26(2)11-5-10-23-20-16-9-8-15(22)13-17(16)24-21(25-20)19-12-14-6-3-4-7-18(14)27-19;;/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,23,24,25);2*1H
• InChIKey: ILUOAKMILAXZEM-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 54.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.35
LogP ≤ 5	5.39
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-(1-benzofuran-2-yl)-7-fluoroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride?

The IUPAC name of N-[2-(1-benzofuran-2-yl)-7-fluoroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride (CID 69069935) is N-[2-(1-benzofuran-2-yl)-7-fluoroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride.

What is the SMILES notation for N-[2-(1-benzofuran-2-yl)-7-fluoroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride?

The canonical SMILES for N-[2-(1-benzofuran-2-yl)-7-fluoroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride is CN(C)CCCNc1nc(-c2cc3ccccc3o2)nc2cc(F)ccc12.Cl.Cl.

What is the InChIKey of N-[2-(1-benzofuran-2-yl)-7-fluoroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride?

The InChIKey is ILUOAKMILAXZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O.2ClH/c1-26(2)11-5-10-23-20-16-9-8-15(22)13-17(16)24-21(25-20)19-12-14-6-3-4-7-18(14)27-19;;/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,23,24,25);2*1H.

What are the key properties of N-[2-(1-benzofuran-2-yl)-7-fluoroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride?

N-[2-(1-benzofuran-2-yl)-7-fluoroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride has a molecular weight of 437.35 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1-benzofuran-2-yl)-7-fluoroquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 69069935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).