N-[6-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine

C23H26BrFN4 — CID 121453085

IUPACN-[6-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2ccc(Br)cc12
InChIInChI=1S/C23H26BrFN4/c1-3-29(4-2)15-5-14-26-23-20-16-18(24)9-12-21(20)27-22(28-23)13-8-17-6-10-19(25)11-7-17/h6-13,16H,3-5,14-15H2,1-2H3,(H,26,27,28)/b13-8+
InChIKeyCUNAXMDJJGWNMS-MDWZMJQESA-N
MW457.39 g/mol
LogP5.85
Rot. Bonds9

About N-[6-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine

N-[6-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 121453085) has the molecular formula C23H26BrFN4 and a molecular weight of 457.39 g/mol. Its IUPAC name is N-[6-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[6-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
PubChem CID121453085
Molecular FormulaC23H26BrFN4
Molecular Weight457.39 g/mol
Exact Mass456.13
IUPAC NameN-[6-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2ccc(Br)cc12
InChIInChI=1S/C23H26BrFN4/c1-3-29(4-2)15-5-14-26-23-20-16-18(24)9-12-21(20)27-22(28-23)13-8-17-6-10-19(25)11-7-17/h6-13,16H,3-5,14-15H2,1-2H3,(H,26,27,28)/b13-8+
InChIKeyCUNAXMDJJGWNMS-MDWZMJQESA-N
XLogP5.85
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.39
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[6-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine (CID 121453085) is N-[6-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[6-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[6-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2ccc(Br)cc12.
What is the InChIKey of N-[6-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is CUNAXMDJJGWNMS-MDWZMJQESA-N. The full InChI is InChI=1S/C23H26BrFN4/c1-3-29(4-2)15-5-14-26-23-20-16-18(24)9-12-21(20)27-22(28-23)13-8-17-6-10-19(25)11-7-17/h6-13,16H,3-5,14-15H2,1-2H3,(H,26,27,28)/b13-8+.
What are the key properties of N-[6-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
N-[6-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 457.39 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 121453085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).