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

C23H25BrF2N4 — CID 121453137

IUPACN-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(Br)cc12
InChIInChI=1S/C23H25BrF2N4/c1-3-30(4-2)13-5-12-27-23-18-15-17(24)8-10-21(18)28-22(29-23)11-7-16-6-9-19(25)20(26)14-16/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,27,28,29)/b11-7+
InChIKeyFXIBWGXNTGZFCQ-YRNVUSSQSA-N
MW475.38 g/mol
LogP5.98
Rot. Bonds9

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

N-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 121453137) has the molecular formula C23H25BrF2N4 and a molecular weight of 475.38 g/mol. Its IUPAC name is N-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
PubChem CID121453137
Molecular FormulaC23H25BrF2N4
Molecular Weight475.38 g/mol
Exact Mass474.12
IUPAC NameN-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(Br)cc12
InChIInChI=1S/C23H25BrF2N4/c1-3-30(4-2)13-5-12-27-23-18-15-17(24)8-10-21(18)28-22(29-23)11-7-16-6-9-19(25)20(26)14-16/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,27,28,29)/b11-7+
InChIKeyFXIBWGXNTGZFCQ-YRNVUSSQSA-N
XLogP5.98
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.38
LogP ≤ 55.98
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'-diethylpropane-1,3-diamine?
The IUPAC name of N-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine (CID 121453137) is N-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine is CCN(CC)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'-diethylpropane-1,3-diamine?
The InChIKey is FXIBWGXNTGZFCQ-YRNVUSSQSA-N. The full InChI is InChI=1S/C23H25BrF2N4/c1-3-30(4-2)13-5-12-27-23-18-15-17(24)8-10-21(18)28-22(29-23)11-7-16-6-9-19(25)20(26)14-16/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,27,28,29)/b11-7+.
What are the key properties of N-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
N-[6-bromo-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 475.38 g/mol, XLogP of 5.98, 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-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 121453137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).