N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-fluoroquinazolin-4-yl]-N'-ethyl-N'-methylbutane-1,4-diamine

C23H25F3N4 — CID 144787692

IUPACN-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-fluoroquinazolin-4-yl]-N'-ethyl-N'-methylbutane-1,4-diamine
SMILESCCN(C)CCCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(F)cc12
InChIInChI=1S/C23H25F3N4/c1-3-30(2)13-5-4-12-27-23-18-15-17(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+
InChIKeyWTCJLXJBUSXNII-YRNVUSSQSA-N
MW414.48 g/mol
LogP5.36
Rot. Bonds9

About N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-fluoroquinazolin-4-yl]-N'-ethyl-N'-methylbutane-1,4-diamine

N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-fluoroquinazolin-4-yl]-N'-ethyl-N'-methylbutane-1,4-diamine (PubChem CID 144787692) has the molecular formula C23H25F3N4 and a molecular weight of 414.48 g/mol. Its IUPAC name is N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-fluoroquinazolin-4-yl]-N'-ethyl-N'-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-fluoroquinazolin-4-yl]-N'-ethyl-N'-methylbutane-1,4-diamine
PubChem CID144787692
Molecular FormulaC23H25F3N4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC NameN-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-fluoroquinazolin-4-yl]-N'-ethyl-N'-methylbutane-1,4-diamine
SMILESCCN(C)CCCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(F)cc12
InChIInChI=1S/C23H25F3N4/c1-3-30(2)13-5-4-12-27-23-18-15-17(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+
InChIKeyWTCJLXJBUSXNII-YRNVUSSQSA-N
XLogP5.36
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 55.36
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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Related Compounds

N-[6-chloro-2-[(E)-2-(3,4-difluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 121453167
N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
CID 121453076
N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
CID 121453141
N-[2-[(E)-2-(4-ethylphenyl)ethenyl]-6-fluoroquinazolin-4-yl]-N',N'-dipropylpropane-1,3-diamine;propane
CID 144787653
(E)-but-2-enedioic acid;N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 90647151
N',N'-diethyl-N-[2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine
CID 121453105
N-[6-chloro-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 162644806
N-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 121453058
N'-[2-[2-(4-chlorophenyl)ethenyl]-6,7-difluoroquinazolin-4-yl]hexane-1,6-diamine
CID 69149885
N'-[6-chloro-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine;dihydrochloride
CID 21100447
N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-iodoquinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 118736489
N'-[6-tert-butyl-2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine
CID 69150115

Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-fluoroquinazolin-4-yl]-N'-ethyl-N'-methylbutane-1,4-diamine?
The IUPAC name of N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-fluoroquinazolin-4-yl]-N'-ethyl-N'-methylbutane-1,4-diamine (CID 144787692) is N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-fluoroquinazolin-4-yl]-N'-ethyl-N'-methylbutane-1,4-diamine.
What is the SMILES notation for N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-fluoroquinazolin-4-yl]-N'-ethyl-N'-methylbutane-1,4-diamine?
The canonical SMILES for N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-fluoroquinazolin-4-yl]-N'-ethyl-N'-methylbutane-1,4-diamine is CCN(C)CCCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccc(F)cc12.
What is the InChIKey of N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-fluoroquinazolin-4-yl]-N'-ethyl-N'-methylbutane-1,4-diamine?
The InChIKey is WTCJLXJBUSXNII-YRNVUSSQSA-N. The full InChI is InChI=1S/C23H25F3N4/c1-3-30(2)13-5-4-12-27-23-18-15-17(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-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-fluoroquinazolin-4-yl]-N'-ethyl-N'-methylbutane-1,4-diamine?
N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-fluoroquinazolin-4-yl]-N'-ethyl-N'-methylbutane-1,4-diamine has a molecular weight of 414.48 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-fluoroquinazolin-4-yl]-N'-ethyl-N'-methylbutane-1,4-diamine is sourced from PubChem (CID 144787692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).