6-bromo-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-(1-phenylethyl)quinazolin-4-one

C21H17BrF2N4OS — CID 24562157

IUPAC6-bromo-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-(1-phenylethyl)quinazolin-4-one
SMILESCC(c1ccccc1)n1c(SCc2nccn2C(F)F)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C21H17BrF2N4OS/c1-13(14-5-3-2-4-6-14)28-19(29)16-11-15(22)7-8-17(16)26-21(28)30-12-18-25-9-10-27(18)20(23)24/h2-11,13,20H,12H2,1H3
InChIKeyKVFQRKFGSWFYRV-UHFFFAOYSA-N
MW491.36 g/mol
LogP5.65
Rot. Bonds6

About 6-bromo-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-(1-phenylethyl)quinazolin-4-one

6-bromo-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-(1-phenylethyl)quinazolin-4-one (PubChem CID 24562157) has the molecular formula C21H17BrF2N4OS and a molecular weight of 491.36 g/mol. Its IUPAC name is 6-bromo-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-(1-phenylethyl)quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-(1-phenylethyl)quinazolin-4-one
PubChem CID24562157
Molecular FormulaC21H17BrF2N4OS
Molecular Weight491.36 g/mol
Exact Mass490.03
IUPAC Name6-bromo-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-(1-phenylethyl)quinazolin-4-one
SMILESCC(c1ccccc1)n1c(SCc2nccn2C(F)F)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C21H17BrF2N4OS/c1-13(14-5-3-2-4-6-14)28-19(29)16-11-15(22)7-8-17(16)26-21(28)30-12-18-25-9-10-27(18)20(23)24/h2-11,13,20H,12H2,1H3
InChIKeyKVFQRKFGSWFYRV-UHFFFAOYSA-N
XLogP5.65
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.36
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-bromo-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-(1-phenylethyl)quinazolin-4-one with MolForge

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Related Compounds

6-bromo-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one
CID 26012472
5-[6-bromo-4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylpentanenitrile
CID 112783579
5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
CID 24601221
2-phenacylsulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one
CID 7500866
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-[(1S)-1-phenylethyl]quinazolin-4-one
CID 8951967
3-[(1R)-1-phenylethyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 8809356
3-[(1S)-1-phenylethyl]-2-[(1-propyltetrazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 8809355
6-bromo-3-phenyl-2-[(1S)-1-phenylethyl]sulfanylquinazolin-4-one
CID 2222928
2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(1R)-1-phenylethyl]quinazolin-4-one
CID 8676237
3-amino-6-bromo-2-[(2-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 53490231
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one
CID 7500834
6-bromo-3-(2-methylpropyl)-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 24618729

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-(1-phenylethyl)quinazolin-4-one?
The IUPAC name of 6-bromo-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-(1-phenylethyl)quinazolin-4-one (CID 24562157) is 6-bromo-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-(1-phenylethyl)quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-(1-phenylethyl)quinazolin-4-one?
The canonical SMILES for 6-bromo-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-(1-phenylethyl)quinazolin-4-one is CC(c1ccccc1)n1c(SCc2nccn2C(F)F)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-(1-phenylethyl)quinazolin-4-one?
The InChIKey is KVFQRKFGSWFYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF2N4OS/c1-13(14-5-3-2-4-6-14)28-19(29)16-11-15(22)7-8-17(16)26-21(28)30-12-18-25-9-10-27(18)20(23)24/h2-11,13,20H,12H2,1H3.
What are the key properties of 6-bromo-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-(1-phenylethyl)quinazolin-4-one?
6-bromo-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-(1-phenylethyl)quinazolin-4-one has a molecular weight of 491.36 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-3-(1-phenylethyl)quinazolin-4-one is sourced from PubChem (CID 24562157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).