3-(4-bromo-2,6-dimethylphenyl)-2-ethyl-7-fluoro-6-methylquinazolin-4-one;ethane

C21H24BrFN2O — CID 162386122

IUPAC3-(4-bromo-2,6-dimethylphenyl)-2-ethyl-7-fluoro-6-methylquinazolin-4-one;ethane
SMILESCC.CCc1nc2cc(F)c(C)cc2c(=O)n1-c1c(C)cc(Br)cc1C
InChIInChI=1S/C19H18BrFN2O.C2H6/c1-5-17-22-16-9-15(21)10(2)8-14(16)19(24)23(17)18-11(3)6-13(20)7-12(18)4;1-2/h6-9H,5H2,1-4H3;1-2H3
InChIKeyPESPJYXIAUMWMS-UHFFFAOYSA-N
MW419.34 g/mol
LogP5.80
Rot. Bonds2

About 3-(4-bromo-2,6-dimethylphenyl)-2-ethyl-7-fluoro-6-methylquinazolin-4-one;ethane

3-(4-bromo-2,6-dimethylphenyl)-2-ethyl-7-fluoro-6-methylquinazolin-4-one;ethane (PubChem CID 162386122) has the molecular formula C21H24BrFN2O and a molecular weight of 419.34 g/mol. Its IUPAC name is 3-(4-bromo-2,6-dimethylphenyl)-2-ethyl-7-fluoro-6-methylquinazolin-4-one;ethane.

Molecular Properties

Compound Name3-(4-bromo-2,6-dimethylphenyl)-2-ethyl-7-fluoro-6-methylquinazolin-4-one;ethane
PubChem CID162386122
Molecular FormulaC21H24BrFN2O
Molecular Weight419.34 g/mol
Exact Mass418.11
IUPAC Name3-(4-bromo-2,6-dimethylphenyl)-2-ethyl-7-fluoro-6-methylquinazolin-4-one;ethane
SMILESCC.CCc1nc2cc(F)c(C)cc2c(=O)n1-c1c(C)cc(Br)cc1C
InChIInChI=1S/C19H18BrFN2O.C2H6/c1-5-17-22-16-9-15(21)10(2)8-14(16)19(24)23(17)18-11(3)6-13(20)7-12(18)4;1-2/h6-9H,5H2,1-4H3;1-2H3
InChIKeyPESPJYXIAUMWMS-UHFFFAOYSA-N
XLogP5.80
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.34
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,6-dimethylphenyl)-2-ethyl-7-fluoro-6-methylquinazolin-4-one;ethane?
The IUPAC name of 3-(4-bromo-2,6-dimethylphenyl)-2-ethyl-7-fluoro-6-methylquinazolin-4-one;ethane (CID 162386122) is 3-(4-bromo-2,6-dimethylphenyl)-2-ethyl-7-fluoro-6-methylquinazolin-4-one;ethane.
What is the SMILES notation for 3-(4-bromo-2,6-dimethylphenyl)-2-ethyl-7-fluoro-6-methylquinazolin-4-one;ethane?
The canonical SMILES for 3-(4-bromo-2,6-dimethylphenyl)-2-ethyl-7-fluoro-6-methylquinazolin-4-one;ethane is CC.CCc1nc2cc(F)c(C)cc2c(=O)n1-c1c(C)cc(Br)cc1C.
What is the InChIKey of 3-(4-bromo-2,6-dimethylphenyl)-2-ethyl-7-fluoro-6-methylquinazolin-4-one;ethane?
The InChIKey is PESPJYXIAUMWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN2O.C2H6/c1-5-17-22-16-9-15(21)10(2)8-14(16)19(24)23(17)18-11(3)6-13(20)7-12(18)4;1-2/h6-9H,5H2,1-4H3;1-2H3.
What are the key properties of 3-(4-bromo-2,6-dimethylphenyl)-2-ethyl-7-fluoro-6-methylquinazolin-4-one;ethane?
3-(4-bromo-2,6-dimethylphenyl)-2-ethyl-7-fluoro-6-methylquinazolin-4-one;ethane has a molecular weight of 419.34 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,6-dimethylphenyl)-2-ethyl-7-fluoro-6-methylquinazolin-4-one;ethane is sourced from PubChem (CID 162386122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).