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

C21H21BrF2N4 — CID 121453029

IUPACN-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(Br)cc12
InChIInChI=1S/C21H21BrF2N4/c1-28(2)11-3-10-25-21-16-13-15(22)6-8-19(16)26-20(27-21)9-5-14-4-7-17(23)18(24)12-14/h4-9,12-13H,3,10-11H2,1-2H3,(H,25,26,27)/b9-5+
InChIKeyYWIRIDSOBLIDPR-WEVVVXLNSA-N
MW447.33 g/mol
LogP5.20
Rot. Bonds7

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

N-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 121453029) has the molecular formula C21H21BrF2N4 and a molecular weight of 447.33 g/mol. Its IUPAC name is N-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID121453029
Molecular FormulaC21H21BrF2N4
Molecular Weight447.33 g/mol
Exact Mass446.09
IUPAC NameN-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(Br)cc12
InChIInChI=1S/C21H21BrF2N4/c1-28(2)11-3-10-25-21-16-13-15(22)6-8-19(16)26-20(27-21)9-5-14-4-7-17(23)18(24)12-14/h4-9,12-13H,3,10-11H2,1-2H3,(H,25,26,27)/b9-5+
InChIKeyYWIRIDSOBLIDPR-WEVVVXLNSA-N
XLogP5.20
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.33
LogP ≤ 55.20
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-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 121453029) is N-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(Br)cc12.
What is the InChIKey of N-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is YWIRIDSOBLIDPR-WEVVVXLNSA-N. The full InChI is InChI=1S/C21H21BrF2N4/c1-28(2)11-3-10-25-21-16-13-15(22)6-8-19(16)26-20(27-21)9-5-14-4-7-17(23)18(24)12-14/h4-9,12-13H,3,10-11H2,1-2H3,(H,25,26,27)/b9-5+.
What are the key properties of N-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 447.33 g/mol, XLogP of 5.20, 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-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 121453029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).