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N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-phenyl-1,2-dihydroquinazolin-4-amine

C25H24F2N4 — CID 142125816

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-phenyl-1,2-dihydroquinazolin-4-amine
SMILESC=C(NC1=NC(c2ccccc2)Nc2ccccc21)c1cc(F)cc(F)c1NCCC
InChIInChI=1S/C25H24F2N4/c1-3-13-28-23-20(14-18(26)15-21(23)27)16(2)29-25-19-11-7-8-12-22(19)30-24(31-25)17-9-5-4-6-10-17/h4-12,14-15,24,28,30H,2-3,13H2,1H3,(H,29,31)
InChIKeyRNDAQNZJGGQKNJ-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.92
Rot. Bonds6

About N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-phenyl-1,2-dihydroquinazolin-4-amine

N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-phenyl-1,2-dihydroquinazolin-4-amine (PubChem CID 142125816) has the molecular formula C25H24F2N4 and a molecular weight of 418.49 g/mol. Its IUPAC name is N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-phenyl-1,2-dihydroquinazolin-4-amine.

Molecular Properties

Compound NameN-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-phenyl-1,2-dihydroquinazolin-4-amine
PubChem CID142125816
Molecular FormulaC25H24F2N4
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC NameN-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-phenyl-1,2-dihydroquinazolin-4-amine
SMILESC=C(NC1=NC(c2ccccc2)Nc2ccccc21)c1cc(F)cc(F)c1NCCC
InChIInChI=1S/C25H24F2N4/c1-3-13-28-23-20(14-18(26)15-21(23)27)16(2)29-25-19-11-7-8-12-22(19)30-24(31-25)17-9-5-4-6-10-17/h4-12,14-15,24,28,30H,2-3,13H2,1H3,(H,29,31)
InChIKeyRNDAQNZJGGQKNJ-UHFFFAOYSA-N
XLogP5.92
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-phenyl-1,2-dihydroquinazolin-4-amine?
The IUPAC name of N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-phenyl-1,2-dihydroquinazolin-4-amine (CID 142125816) is N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-phenyl-1,2-dihydroquinazolin-4-amine.
What is the SMILES notation for N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-phenyl-1,2-dihydroquinazolin-4-amine?
The canonical SMILES for N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-phenyl-1,2-dihydroquinazolin-4-amine is C=C(NC1=NC(c2ccccc2)Nc2ccccc21)c1cc(F)cc(F)c1NCCC.
What is the InChIKey of N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-phenyl-1,2-dihydroquinazolin-4-amine?
The InChIKey is RNDAQNZJGGQKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4/c1-3-13-28-23-20(14-18(26)15-21(23)27)16(2)29-25-19-11-7-8-12-22(19)30-24(31-25)17-9-5-4-6-10-17/h4-12,14-15,24,28,30H,2-3,13H2,1H3,(H,29,31).
What are the key properties of N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-phenyl-1,2-dihydroquinazolin-4-amine?
N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-phenyl-1,2-dihydroquinazolin-4-amine has a molecular weight of 418.49 g/mol, XLogP of 5.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,5-difluoro-2-(propylamino)phenyl]ethenyl]-2-phenyl-1,2-dihydroquinazolin-4-amine is sourced from PubChem (CID 142125816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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