N-[1-[2-chloro-6-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine

C26H24ClF3N4 — CID 142125708

IUPACN-[1-[2-chloro-6-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine
SMILESC=C(NC1=NC(c2ccccc2C(F)(F)F)Nc2ccccc21)c1c(Cl)cccc1NCCC
InChIInChI=1S/C26H24ClF3N4/c1-3-15-31-22-14-8-12-20(27)23(22)16(2)32-25-18-10-5-7-13-21(18)33-24(34-25)17-9-4-6-11-19(17)26(28,29)30/h4-14,24,31,33H,2-3,15H2,1H3,(H,32,34)
InChIKeyUXFXVCJUEZAIRK-UHFFFAOYSA-N
MW484.95 g/mol
LogP7.31
Rot. Bonds6

About N-[1-[2-chloro-6-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine

N-[1-[2-chloro-6-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine (PubChem CID 142125708) has the molecular formula C26H24ClF3N4 and a molecular weight of 484.95 g/mol. Its IUPAC name is N-[1-[2-chloro-6-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine.

Molecular Properties

Compound NameN-[1-[2-chloro-6-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine
PubChem CID142125708
Molecular FormulaC26H24ClF3N4
Molecular Weight484.95 g/mol
Exact Mass484.16
IUPAC NameN-[1-[2-chloro-6-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine
SMILESC=C(NC1=NC(c2ccccc2C(F)(F)F)Nc2ccccc21)c1c(Cl)cccc1NCCC
InChIInChI=1S/C26H24ClF3N4/c1-3-15-31-22-14-8-12-20(27)23(22)16(2)32-25-18-10-5-7-13-21(18)33-24(34-25)17-9-4-6-11-19(17)26(28,29)30/h4-14,24,31,33H,2-3,15H2,1H3,(H,32,34)
InChIKeyUXFXVCJUEZAIRK-UHFFFAOYSA-N
XLogP7.31
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.95
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-chloro-6-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine?
The IUPAC name of N-[1-[2-chloro-6-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine (CID 142125708) is N-[1-[2-chloro-6-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine.
What is the SMILES notation for N-[1-[2-chloro-6-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine?
The canonical SMILES for N-[1-[2-chloro-6-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine is C=C(NC1=NC(c2ccccc2C(F)(F)F)Nc2ccccc21)c1c(Cl)cccc1NCCC.
What is the InChIKey of N-[1-[2-chloro-6-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine?
The InChIKey is UXFXVCJUEZAIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N4/c1-3-15-31-22-14-8-12-20(27)23(22)16(2)32-25-18-10-5-7-13-21(18)33-24(34-25)17-9-4-6-11-19(17)26(28,29)30/h4-14,24,31,33H,2-3,15H2,1H3,(H,32,34).
What are the key properties of N-[1-[2-chloro-6-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine?
N-[1-[2-chloro-6-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine has a molecular weight of 484.95 g/mol, XLogP of 7.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-chloro-6-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine is sourced from PubChem (CID 142125708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).