3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfanylbenzonitrile

C18H12BrF3N4OS — CID 118042890

IUPAC3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfanylbenzonitrile
SMILESCCSc1ccc(C#N)cc1Nn1cnc2c(Br)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C18H12BrF3N4OS/c1-2-28-15-4-3-10(8-23)5-14(15)25-26-9-24-16-12(17(26)27)6-11(7-13(16)19)18(20,21)22/h3-7,9,25H,2H2,1H3
InChIKeyHNGNZEKJLDNHDD-UHFFFAOYSA-N
MW469.29 g/mol
LogP5.04
Rot. Bonds4

About 3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfanylbenzonitrile

3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfanylbenzonitrile (PubChem CID 118042890) has the molecular formula C18H12BrF3N4OS and a molecular weight of 469.29 g/mol. Its IUPAC name is 3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfanylbenzonitrile.

Molecular Properties

Compound Name3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfanylbenzonitrile
PubChem CID118042890
Molecular FormulaC18H12BrF3N4OS
Molecular Weight469.29 g/mol
Exact Mass467.99
IUPAC Name3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfanylbenzonitrile
SMILESCCSc1ccc(C#N)cc1Nn1cnc2c(Br)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C18H12BrF3N4OS/c1-2-28-15-4-3-10(8-23)5-14(15)25-26-9-24-16-12(17(26)27)6-11(7-13(16)19)18(20,21)22/h3-7,9,25H,2H2,1H3
InChIKeyHNGNZEKJLDNHDD-UHFFFAOYSA-N
XLogP5.04
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.29
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfanylbenzonitrile?
The IUPAC name of 3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfanylbenzonitrile (CID 118042890) is 3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfanylbenzonitrile.
What is the SMILES notation for 3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfanylbenzonitrile?
The canonical SMILES for 3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfanylbenzonitrile is CCSc1ccc(C#N)cc1Nn1cnc2c(Br)cc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfanylbenzonitrile?
The InChIKey is HNGNZEKJLDNHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF3N4OS/c1-2-28-15-4-3-10(8-23)5-14(15)25-26-9-24-16-12(17(26)27)6-11(7-13(16)19)18(20,21)22/h3-7,9,25H,2H2,1H3.
What are the key properties of 3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfanylbenzonitrile?
3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfanylbenzonitrile has a molecular weight of 469.29 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfanylbenzonitrile is sourced from PubChem (CID 118042890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).