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

C21H22BrFN4 — CID 121453061

IUPACN-[6-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2ccc(Br)cc12
InChIInChI=1S/C21H22BrFN4/c1-27(2)13-3-12-24-21-18-14-16(22)7-10-19(18)25-20(26-21)11-6-15-4-8-17(23)9-5-15/h4-11,14H,3,12-13H2,1-2H3,(H,24,25,26)/b11-6+
InChIKeyPWQCUQXKJUPYKG-IZZDOVSWSA-N
MW429.34 g/mol
LogP5.07
Rot. Bonds7

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

N-[6-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 121453061) has the molecular formula C21H22BrFN4 and a molecular weight of 429.34 g/mol. Its IUPAC name is N-[6-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[6-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID121453061
Molecular FormulaC21H22BrFN4
Molecular Weight429.34 g/mol
Exact Mass428.10
IUPAC NameN-[6-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2ccc(Br)cc12
InChIInChI=1S/C21H22BrFN4/c1-27(2)13-3-12-24-21-18-14-16(22)7-10-19(18)25-20(26-21)11-6-15-4-8-17(23)9-5-15/h4-11,14H,3,12-13H2,1-2H3,(H,24,25,26)/b11-6+
InChIKeyPWQCUQXKJUPYKG-IZZDOVSWSA-N
XLogP5.07
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.34
LogP ≤ 55.07
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'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[6-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 121453061) is N-[6-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[6-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[6-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)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'-dimethylpropane-1,3-diamine?
The InChIKey is PWQCUQXKJUPYKG-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H22BrFN4/c1-27(2)13-3-12-24-21-18-14-16(22)7-10-19(18)25-20(26-21)11-6-15-4-8-17(23)9-5-15/h4-11,14H,3,12-13H2,1-2H3,(H,24,25,26)/b11-6+.
What are the key properties of N-[6-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[6-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 429.34 g/mol, XLogP of 5.07, 7 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'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 121453061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).