N-[1-[4-chloro-2-(propylamino)phenyl]ethenyl]-1-methyl-2-[2-(trifluoromethyl)phenyl]-2H-quinazolin-4-amine

C27H26ClF3N4 — CID 142128203

IUPACN-[1-[4-chloro-2-(propylamino)phenyl]ethenyl]-1-methyl-2-[2-(trifluoromethyl)phenyl]-2H-quinazolin-4-amine
SMILESC=C(NC1=NC(c2ccccc2C(F)(F)F)N(C)c2ccccc21)c1ccc(Cl)cc1NCCC
InChIInChI=1S/C27H26ClF3N4/c1-4-15-32-23-16-18(28)13-14-19(23)17(2)33-25-21-10-6-8-12-24(21)35(3)26(34-25)20-9-5-7-11-22(20)27(29,30)31/h5-14,16,26,32H,2,4,15H2,1,3H3,(H,33,34)
InChIKeyIWNIVJZNDBUXHE-UHFFFAOYSA-N
MW498.98 g/mol
LogP7.34
Rot. Bonds6

About N-[1-[4-chloro-2-(propylamino)phenyl]ethenyl]-1-methyl-2-[2-(trifluoromethyl)phenyl]-2H-quinazolin-4-amine

N-[1-[4-chloro-2-(propylamino)phenyl]ethenyl]-1-methyl-2-[2-(trifluoromethyl)phenyl]-2H-quinazolin-4-amine (PubChem CID 142128203) has the molecular formula C27H26ClF3N4 and a molecular weight of 498.98 g/mol. Its IUPAC name is N-[1-[4-chloro-2-(propylamino)phenyl]ethenyl]-1-methyl-2-[2-(trifluoromethyl)phenyl]-2H-quinazolin-4-amine.

Molecular Properties

Compound NameN-[1-[4-chloro-2-(propylamino)phenyl]ethenyl]-1-methyl-2-[2-(trifluoromethyl)phenyl]-2H-quinazolin-4-amine
PubChem CID142128203
Molecular FormulaC27H26ClF3N4
Molecular Weight498.98 g/mol
Exact Mass498.18
IUPAC NameN-[1-[4-chloro-2-(propylamino)phenyl]ethenyl]-1-methyl-2-[2-(trifluoromethyl)phenyl]-2H-quinazolin-4-amine
SMILESC=C(NC1=NC(c2ccccc2C(F)(F)F)N(C)c2ccccc21)c1ccc(Cl)cc1NCCC
InChIInChI=1S/C27H26ClF3N4/c1-4-15-32-23-16-18(28)13-14-19(23)17(2)33-25-21-10-6-8-12-24(21)35(3)26(34-25)20-9-5-7-11-22(20)27(29,30)31/h5-14,16,26,32H,2,4,15H2,1,3H3,(H,33,34)
InChIKeyIWNIVJZNDBUXHE-UHFFFAOYSA-N
XLogP7.34
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.98
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[1-[4-chloro-2-(propylamino)phenyl]ethenyl]-1-methyl-2-[2-(trifluoromethyl)phenyl]-2H-quinazolin-4-amine with MolForge

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Related Compounds

7-chloro-4((2,2-difluoroethyl)amino)-1-phenyl-quinazolin-2 (1H)-one
CID 151690232
7-chloro-1-(3-(difluoromethyl)phenyl)-4-(methylamino)-3,4-dihydroquinazolin-2(1H)-one
CID 153608210
7-Chloro-4-(methylamino)-1-[3-(trifluoromethyl)phenyl]hydroquina-zolin-2-one
CID 153608240
4-[(2,2-Difluoroethyl)methylamino]-7-chloro-1-phenylhydroquinazolin-2-one
CID 153608470
7-Chloro-4-[methyl(2,2,2-trifluoroethyl)-amino]-1-phenylhydroquinazolin-2-one
CID 153608836
1-(3-Chloro-4-fluorophenyl)-6-[2-(trifluoromethyl)phenyl]-1,6-dihydro-1,3,5-triazine-2,4-diamine
CID 6624623
4-(benzylamino)-7-chloro-1-phenyl-quinazolin-2(1H)-one
CID 147655114
7-Chloro-4-[methylbenzylamino]-1-phenylhydroquinazolin-2-one
CID 153609063
US11845723, Example 574
CID 165380634
4-[benzyl(methyl)amino]-7-chloro-1H-quinazolin-2-one
CID 166628474
7-chloro-4-(N-methylanilino)-1H-quinazolin-2-one
CID 166634618
7-chloro-4-[methyl(2-phenylethyl)amino]-1H-quinazolin-2-one
CID 166634689

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-chloro-2-(propylamino)phenyl]ethenyl]-1-methyl-2-[2-(trifluoromethyl)phenyl]-2H-quinazolin-4-amine?
The IUPAC name of N-[1-[4-chloro-2-(propylamino)phenyl]ethenyl]-1-methyl-2-[2-(trifluoromethyl)phenyl]-2H-quinazolin-4-amine (CID 142128203) is N-[1-[4-chloro-2-(propylamino)phenyl]ethenyl]-1-methyl-2-[2-(trifluoromethyl)phenyl]-2H-quinazolin-4-amine.
What is the SMILES notation for N-[1-[4-chloro-2-(propylamino)phenyl]ethenyl]-1-methyl-2-[2-(trifluoromethyl)phenyl]-2H-quinazolin-4-amine?
The canonical SMILES for N-[1-[4-chloro-2-(propylamino)phenyl]ethenyl]-1-methyl-2-[2-(trifluoromethyl)phenyl]-2H-quinazolin-4-amine is C=C(NC1=NC(c2ccccc2C(F)(F)F)N(C)c2ccccc21)c1ccc(Cl)cc1NCCC.
What is the InChIKey of N-[1-[4-chloro-2-(propylamino)phenyl]ethenyl]-1-methyl-2-[2-(trifluoromethyl)phenyl]-2H-quinazolin-4-amine?
The InChIKey is IWNIVJZNDBUXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N4/c1-4-15-32-23-16-18(28)13-14-19(23)17(2)33-25-21-10-6-8-12-24(21)35(3)26(34-25)20-9-5-7-11-22(20)27(29,30)31/h5-14,16,26,32H,2,4,15H2,1,3H3,(H,33,34).
What are the key properties of N-[1-[4-chloro-2-(propylamino)phenyl]ethenyl]-1-methyl-2-[2-(trifluoromethyl)phenyl]-2H-quinazolin-4-amine?
N-[1-[4-chloro-2-(propylamino)phenyl]ethenyl]-1-methyl-2-[2-(trifluoromethyl)phenyl]-2H-quinazolin-4-amine has a molecular weight of 498.98 g/mol, XLogP of 7.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-chloro-2-(propylamino)phenyl]ethenyl]-1-methyl-2-[2-(trifluoromethyl)phenyl]-2H-quinazolin-4-amine is sourced from PubChem (CID 142128203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).