(E)-but-2-enedioic acid;N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

C25H26ClFN4O4 — CID 90647151

IUPAC(E)-but-2-enedioic acid;N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2ccc(Cl)cc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H22ClFN4.C4H4O4/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;5-3(6)1-2-4(7)8/h4-11,14H,3,12-13H2,1-2H3,(H,24,25,26);1-2H,(H,5,6)(H,7,8)/b11-6+;2-1+
InChIKeyQPCFKXSHSGOHGX-PTYYMQOGSA-N
MW500.96 g/mol
LogP4.67
Rot. Bonds9

About (E)-but-2-enedioic acid;N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

(E)-but-2-enedioic acid;N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 90647151) has the molecular formula C25H26ClFN4O4 and a molecular weight of 500.96 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID90647151
Molecular FormulaC25H26ClFN4O4
Molecular Weight500.96 g/mol
Exact Mass500.16
IUPAC Name(E)-but-2-enedioic acid;N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2ccc(Cl)cc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H22ClFN4.C4H4O4/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;5-3(6)1-2-4(7)8/h4-11,14H,3,12-13H2,1-2H3,(H,24,25,26);1-2H,(H,5,6)(H,7,8)/b11-6+;2-1+
InChIKeyQPCFKXSHSGOHGX-PTYYMQOGSA-N
XLogP4.67
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.96
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
CID 121453076
N-[6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 121453058
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-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 162644806
N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-iodoquinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 118736489
N-[7-chloro-2-[(E)-2-(4-chloro-3-methylphenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 121402520
N'-[6-chloro-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine;dihydrochloride
CID 21100447
N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-6-fluoroquinazolin-4-yl]-N'-ethyl-N'-methylbutane-1,4-diamine
CID 144787692
N-[2-[(E)-2-(4-ethylphenyl)ethenyl]-6-fluoroquinazolin-4-yl]-N',N'-dipropylpropane-1,3-diamine;propane
CID 144787653
N',N'-diethyl-N-[2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine
CID 121453105
7-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine
CID 121453160
N-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 162644242

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of (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) is (E)-but-2-enedioic acid;N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for (E)-but-2-enedioic acid;N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for (E)-but-2-enedioic acid;N-[6-chloro-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(Cl)cc12.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is QPCFKXSHSGOHGX-PTYYMQOGSA-N. The full InChI is InChI=1S/C21H22ClFN4.C4H4O4/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;5-3(6)1-2-4(7)8/h4-11,14H,3,12-13H2,1-2H3,(H,24,25,26);1-2H,(H,5,6)(H,7,8)/b11-6+;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
(E)-but-2-enedioic acid;N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 500.96 g/mol, XLogP of 4.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-[6-chloro-2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 90647151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).