6-bromo-2,5-dimethyl-7-(trifluoromethyl)-3H-quinazolin-4-one

C11H8BrF3N2O — CID 178097192

IUPAC6-bromo-2,5-dimethyl-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1nc2cc(C(F)(F)F)c(Br)c(C)c2c(=O)[nH]1
InChIInChI=1S/C11H8BrF3N2O/c1-4-8-7(16-5(2)17-10(8)18)3-6(9(4)12)11(13,14)15/h3H,1-2H3,(H,16,17,18)
InChIKeyVSVLRFQWCZBRDD-UHFFFAOYSA-N
MW321.10 g/mol
LogP3.32
Rot. Bonds

About 6-bromo-2,5-dimethyl-7-(trifluoromethyl)-3H-quinazolin-4-one

6-bromo-2,5-dimethyl-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 178097192) has the molecular formula C11H8BrF3N2O and a molecular weight of 321.10 g/mol. Its IUPAC name is 6-bromo-2,5-dimethyl-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2,5-dimethyl-7-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID178097192
Molecular FormulaC11H8BrF3N2O
Molecular Weight321.10 g/mol
Exact Mass319.98
IUPAC Name6-bromo-2,5-dimethyl-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1nc2cc(C(F)(F)F)c(Br)c(C)c2c(=O)[nH]1
InChIInChI=1S/C11H8BrF3N2O/c1-4-8-7(16-5(2)17-10(8)18)3-6(9(4)12)11(13,14)15/h3H,1-2H3,(H,16,17,18)
InChIKeyVSVLRFQWCZBRDD-UHFFFAOYSA-N
XLogP3.32
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.10
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(1-aminoethyl)-2-methyl-7-(trifluoromethyl)-3H-pyrido[3,2-d]pyrimidin-4-one
CID 178098237
6-(1-aminoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097284
6-(1-bromoethyl)-7-chloro-5-fluoro-2-methyl-3H-quinazolin-4-one
CID 178097766
2-methylpropane;2-methyl-6-[(E)-sulfanyliminomethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097651
2-methyl-6-(trifluoromethyl)-1H-benzimidazol-5-amine
CID 162553480
2-bromo-8-methoxy-5-(trifluoromethyl)-3H-quinazolin-4-one
CID 160922311
6-bromo-7-fluoro-2-methyl-3H-quinazolin-4-one
CID 136675677
3-bromo-6-methyl-5-(trifluoromethyl)-1H-pyridin-2-one
CID 169248960
5-fluoro-2-methyl-3H-quinazolin-4-one
CID 135438096
8-bromo-6-(1-bromoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098446
6,7-difluoro-2-methyl-3H-quinazolin-4-one
CID 135742282
6-(1-aminoethyl)-8-bromo-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097786

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,5-dimethyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 6-bromo-2,5-dimethyl-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 178097192) is 6-bromo-2,5-dimethyl-7-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-2,5-dimethyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 6-bromo-2,5-dimethyl-7-(trifluoromethyl)-3H-quinazolin-4-one is Cc1nc2cc(C(F)(F)F)c(Br)c(C)c2c(=O)[nH]1.
What is the InChIKey of 6-bromo-2,5-dimethyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is VSVLRFQWCZBRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N2O/c1-4-8-7(16-5(2)17-10(8)18)3-6(9(4)12)11(13,14)15/h3H,1-2H3,(H,16,17,18).
What are the key properties of 6-bromo-2,5-dimethyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
6-bromo-2,5-dimethyl-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 321.10 g/mol, XLogP of 3.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,5-dimethyl-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178097192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).