8-bromo-2-(1-fluorocyclopropyl)-3,6-dimethylquinazolin-4-one

C13H12BrFN2O — CID 169155207

IUPAC8-bromo-2-(1-fluorocyclopropyl)-3,6-dimethylquinazolin-4-one
SMILESCc1cc(Br)c2nc(C3(F)CC3)n(C)c(=O)c2c1
InChIInChI=1S/C13H12BrFN2O/c1-7-5-8-10(9(14)6-7)16-12(13(15)3-4-13)17(2)11(8)18/h5-6H,3-4H2,1-2H3
InChIKeyLTSQVWDMSVYHCD-UHFFFAOYSA-N
MW311.15 g/mol
LogP2.96
Rot. Bonds1

About 8-bromo-2-(1-fluorocyclopropyl)-3,6-dimethylquinazolin-4-one

8-bromo-2-(1-fluorocyclopropyl)-3,6-dimethylquinazolin-4-one (PubChem CID 169155207) has the molecular formula C13H12BrFN2O and a molecular weight of 311.15 g/mol. Its IUPAC name is 8-bromo-2-(1-fluorocyclopropyl)-3,6-dimethylquinazolin-4-one.

Molecular Properties

Compound Name8-bromo-2-(1-fluorocyclopropyl)-3,6-dimethylquinazolin-4-one
PubChem CID169155207
Molecular FormulaC13H12BrFN2O
Molecular Weight311.15 g/mol
Exact Mass310.01
IUPAC Name8-bromo-2-(1-fluorocyclopropyl)-3,6-dimethylquinazolin-4-one
SMILESCc1cc(Br)c2nc(C3(F)CC3)n(C)c(=O)c2c1
InChIInChI=1S/C13H12BrFN2O/c1-7-5-8-10(9(14)6-7)16-12(13(15)3-4-13)17(2)11(8)18/h5-6H,3-4H2,1-2H3
InChIKeyLTSQVWDMSVYHCD-UHFFFAOYSA-N
XLogP2.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-(1-fluorocyclopropyl)-3,6-dimethylquinazolin-4-one?
The IUPAC name of 8-bromo-2-(1-fluorocyclopropyl)-3,6-dimethylquinazolin-4-one (CID 169155207) is 8-bromo-2-(1-fluorocyclopropyl)-3,6-dimethylquinazolin-4-one.
What is the SMILES notation for 8-bromo-2-(1-fluorocyclopropyl)-3,6-dimethylquinazolin-4-one?
The canonical SMILES for 8-bromo-2-(1-fluorocyclopropyl)-3,6-dimethylquinazolin-4-one is Cc1cc(Br)c2nc(C3(F)CC3)n(C)c(=O)c2c1.
What is the InChIKey of 8-bromo-2-(1-fluorocyclopropyl)-3,6-dimethylquinazolin-4-one?
The InChIKey is LTSQVWDMSVYHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O/c1-7-5-8-10(9(14)6-7)16-12(13(15)3-4-13)17(2)11(8)18/h5-6H,3-4H2,1-2H3.
What are the key properties of 8-bromo-2-(1-fluorocyclopropyl)-3,6-dimethylquinazolin-4-one?
8-bromo-2-(1-fluorocyclopropyl)-3,6-dimethylquinazolin-4-one has a molecular weight of 311.15 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-(1-fluorocyclopropyl)-3,6-dimethylquinazolin-4-one is sourced from PubChem (CID 169155207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).