6-butanoyl-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione

C15H15F3N2O5S — CID 58532926

IUPAC6-butanoyl-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESCCCC(=O)c1cc2c(=O)n(CS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C15H15F3N2O5S/c1-3-4-12(21)8-5-9-11(6-10(8)15(16,17)18)19-14(23)20(13(9)22)7-26(2,24)25/h5-6H,3-4,7H2,1-2H3,(H,19,23)
InChIKeyBLWFWLSXHVMPMF-UHFFFAOYSA-N
MW392.36 g/mol
LogP1.69
Rot. Bonds5

About 6-butanoyl-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione

6-butanoyl-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione (PubChem CID 58532926) has the molecular formula C15H15F3N2O5S and a molecular weight of 392.36 g/mol. Its IUPAC name is 6-butanoyl-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-butanoyl-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
PubChem CID58532926
Molecular FormulaC15H15F3N2O5S
Molecular Weight392.36 g/mol
Exact Mass392.07
IUPAC Name6-butanoyl-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESCCCC(=O)c1cc2c(=O)n(CS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C15H15F3N2O5S/c1-3-4-12(21)8-5-9-11(6-10(8)15(16,17)18)19-14(23)20(13(9)22)7-26(2,24)25/h5-6H,3-4,7H2,1-2H3,(H,19,23)
InChIKeyBLWFWLSXHVMPMF-UHFFFAOYSA-N
XLogP1.69
TPSA106.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(1-hydroxyethyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 159005349
3-(methylsulfonylmethyl)-6-(1-propan-2-yloxyethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532888
6-(3-acetylphenyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532871
3-(methylsulfonylmethyl)-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532854
3-(methylsulfonylmethyl)-6-(oxolan-2-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532884
methyl 2-amino-5-(1-propan-2-yloxypropyl)-4-(trifluoromethyl)benzoate;3-(methylsulfonylmethyl)-6-(1-propan-2-yloxypropyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 157152745
7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
CID 58532934
6-[2-(2-methoxyethyl)pyrazol-3-yl]-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532900
3-(methylsulfonylmethyl)-6-(2-phenylmethoxypyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532909
7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione;methyl 2-amino-4-(1,1-difluoroethyl)-5-(2-methylpyrazol-3-yl)benzoate
CID 160996649
N-[6-(1-hydroxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-2-oxopentane-1-sulfonamide
CID 123487975
N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpentanamide
CID 67471042

Frequently Asked Questions

What is the IUPAC name of 6-butanoyl-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 6-butanoyl-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione (CID 58532926) is 6-butanoyl-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-butanoyl-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-butanoyl-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione is CCCC(=O)c1cc2c(=O)n(CS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F.
What is the InChIKey of 6-butanoyl-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The InChIKey is BLWFWLSXHVMPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O5S/c1-3-4-12(21)8-5-9-11(6-10(8)15(16,17)18)19-14(23)20(13(9)22)7-26(2,24)25/h5-6H,3-4,7H2,1-2H3,(H,19,23).
What are the key properties of 6-butanoyl-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
6-butanoyl-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione has a molecular weight of 392.36 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butanoyl-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 58532926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).