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

C13H13F3N2O5S — CID 159005349

IUPAC6-(1-hydroxyethyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESCC(O)c1cc2c(=O)n(CS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C13H13F3N2O5S/c1-6(19)7-3-8-10(4-9(7)13(14,15)16)17-12(21)18(11(8)20)5-24(2,22)23/h3-4,6,19H,5H2,1-2H3,(H,17,21)
InChIKeyJRVUSHVUMGSWSH-UHFFFAOYSA-N
MW366.32 g/mol
LogP0.76
Rot. Bonds3

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

6-(1-hydroxyethyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione (PubChem CID 159005349) has the molecular formula C13H13F3N2O5S and a molecular weight of 366.32 g/mol. Its IUPAC name is 6-(1-hydroxyethyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-(1-hydroxyethyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
PubChem CID159005349
Molecular FormulaC13H13F3N2O5S
Molecular Weight366.32 g/mol
Exact Mass366.05
IUPAC Name6-(1-hydroxyethyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESCC(O)c1cc2c(=O)n(CS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C13H13F3N2O5S/c1-6(19)7-3-8-10(4-9(7)13(14,15)16)17-12(21)18(11(8)20)5-24(2,22)23/h3-4,6,19H,5H2,1-2H3,(H,17,21)
InChIKeyJRVUSHVUMGSWSH-UHFFFAOYSA-N
XLogP0.76
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(methylsulfonylmethyl)-6-(1-propan-2-yloxyethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532888
6-butanoyl-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532926
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
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
6-(3-acetylphenyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532871
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
N-[6-(1-hydroxypentan-2-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
CID 67390050
7-(difluoromethyl)-6-(2-ethylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
CID 158413626
N-[6-(1-hydroxypropyl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-2-oxopentane-1-sulfonamide
CID 123487975

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxyethyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 6-(1-hydroxyethyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione (CID 159005349) is 6-(1-hydroxyethyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-(1-hydroxyethyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-(1-hydroxyethyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione is CC(O)c1cc2c(=O)n(CS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F.
What is the InChIKey of 6-(1-hydroxyethyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The InChIKey is JRVUSHVUMGSWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O5S/c1-6(19)7-3-8-10(4-9(7)13(14,15)16)17-12(21)18(11(8)20)5-24(2,22)23/h3-4,6,19H,5H2,1-2H3,(H,17,21).
What are the key properties of 6-(1-hydroxyethyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
6-(1-hydroxyethyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione has a molecular weight of 366.32 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxyethyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 159005349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).