N-[8-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

C21H22BrFN4 — CID 155516483

IUPACN-[8-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cccc12
InChIInChI=1S/C21H22BrFN4/c1-27(2)14-4-13-24-21-17-5-3-6-18(22)20(17)25-19(26-21)12-9-15-7-10-16(23)11-8-15/h3,5-12H,4,13-14H2,1-2H3,(H,24,25,26)/b12-9+
InChIKeyMEWJPTSCKYAYHH-FMIVXFBMSA-N
MW429.34 g/mol
LogP5.07
Rot. Bonds7

About N-[8-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

N-[8-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 155516483) has the molecular formula C21H22BrFN4 and a molecular weight of 429.34 g/mol. Its IUPAC name is N-[8-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[8-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID155516483
Molecular FormulaC21H22BrFN4
Molecular Weight429.34 g/mol
Exact Mass428.10
IUPAC NameN-[8-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2c(Br)cccc12
InChIInChI=1S/C21H22BrFN4/c1-27(2)14-4-13-24-21-17-5-3-6-18(22)20(17)25-19(26-21)12-9-15-7-10-16(23)11-8-15/h3,5-12H,4,13-14H2,1-2H3,(H,24,25,26)/b12-9+
InChIKeyMEWJPTSCKYAYHH-FMIVXFBMSA-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-[8-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[8-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 155516483) is N-[8-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[8-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[8-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)nc2c(Br)cccc12.
What is the InChIKey of N-[8-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is MEWJPTSCKYAYHH-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H22BrFN4/c1-27(2)14-4-13-24-21-17-5-3-6-18(22)20(17)25-19(26-21)12-9-15-7-10-16(23)11-8-15/h3,5-12H,4,13-14H2,1-2H3,(H,24,25,26)/b12-9+.
What are the key properties of N-[8-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[8-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-[8-bromo-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 155516483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).