N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-7-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine

C21H20ClF3N4 — CID 118736486

IUPACN-[2-[(E)-2-(4-chlorophenyl)ethenyl]-7-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C21H20ClF3N4/c1-29(2)12-11-26-20-17-9-6-15(21(23,24)25)13-18(17)27-19(28-20)10-5-14-3-7-16(22)8-4-14/h3-10,13H,11-12H2,1-2H3,(H,26,27,28)/b10-5+
InChIKeyWBONPCSUXNNEGV-BJMVGYQFSA-N
MW420.87 g/mol
LogP5.45
Rot. Bonds6

About N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-7-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine

N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-7-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 118736486) has the molecular formula C21H20ClF3N4 and a molecular weight of 420.87 g/mol. Its IUPAC name is N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-7-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-[(E)-2-(4-chlorophenyl)ethenyl]-7-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID118736486
Molecular FormulaC21H20ClF3N4
Molecular Weight420.87 g/mol
Exact Mass420.13
IUPAC NameN-[2-[(E)-2-(4-chlorophenyl)ethenyl]-7-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C21H20ClF3N4/c1-29(2)12-11-26-20-17-9-6-15(21(23,24)25)13-18(17)27-19(28-20)10-5-14-3-7-16(22)8-4-14/h3-10,13H,11-12H2,1-2H3,(H,26,27,28)/b10-5+
InChIKeyWBONPCSUXNNEGV-BJMVGYQFSA-N
XLogP5.45
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.87
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-7-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-7-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine (CID 118736486) is N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-7-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-7-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-7-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1nc(/C=C/c2ccc(Cl)cc2)nc2cc(C(F)(F)F)ccc12.
What is the InChIKey of N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-7-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is WBONPCSUXNNEGV-BJMVGYQFSA-N. The full InChI is InChI=1S/C21H20ClF3N4/c1-29(2)12-11-26-20-17-9-6-15(21(23,24)25)13-18(17)27-19(28-20)10-5-14-3-7-16(22)8-4-14/h3-10,13H,11-12H2,1-2H3,(H,26,27,28)/b10-5+.
What are the key properties of N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-7-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-7-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 420.87 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-2-(4-chlorophenyl)ethenyl]-7-(trifluoromethyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 118736486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).