7-(fluoromethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione

C15H15FN4O4S — CID 58532911

IUPAC7-(fluoromethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
SMILESCn1nccc1-c1cc2c(=O)n(CS(C)(=O)=O)c(=O)[nH]c2cc1CF
InChIInChI=1S/C15H15FN4O4S/c1-19-13(3-4-17-19)10-6-11-12(5-9(10)7-16)18-15(22)20(14(11)21)8-25(2,23)24/h3-6H,7-8H2,1-2H3,(H,18,22)
InChIKeyJGOQJQFVGBPAQM-UHFFFAOYSA-N
MW366.37 g/mol
LogP0.56
Rot. Bonds4

About 7-(fluoromethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione

7-(fluoromethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione (PubChem CID 58532911) has the molecular formula C15H15FN4O4S and a molecular weight of 366.37 g/mol. Its IUPAC name is 7-(fluoromethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-(fluoromethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
PubChem CID58532911
Molecular FormulaC15H15FN4O4S
Molecular Weight366.37 g/mol
Exact Mass366.08
IUPAC Name7-(fluoromethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
SMILESCn1nccc1-c1cc2c(=O)n(CS(C)(=O)=O)c(=O)[nH]c2cc1CF
InChIInChI=1S/C15H15FN4O4S/c1-19-13(3-4-17-19)10-6-11-12(5-9(10)7-16)18-15(22)20(14(11)21)8-25(2,23)24/h3-6H,7-8H2,1-2H3,(H,18,22)
InChIKeyJGOQJQFVGBPAQM-UHFFFAOYSA-N
XLogP0.56
TPSA106.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
CID 58532934
7-(difluoromethyl)-6-(2-ethylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
CID 158413626
3-(methylsulfonylmethyl)-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532854
N-[7-(fluoromethyl)-2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-quinazolin-3-yl]methanesulfonamide
CID 45381814
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
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-methyl-3-(methylsulfonylmethyl)-6-pyridin-3-yl-1H-quinazoline-2,4-dione
CID 58532914
N-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-(1-hydroxyhexyl)methanesulfonamide
CID 123488764
pentyl N-[7-ethyl-6-(2-methylpyrazol-3-yl)-2,4-dioxo-1H-quinazolin-3-yl]-N-methylsulfonylcarbamate
CID 54755590
ethyl 3-[[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-propan-2-yl-1H-quinazolin-3-yl]-methylsulfonylamino]-3-oxopropanoate
CID 67469862
N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide
CID 54754879

Frequently Asked Questions

What is the IUPAC name of 7-(fluoromethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 7-(fluoromethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione (CID 58532911) is 7-(fluoromethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-(fluoromethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-(fluoromethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione is Cn1nccc1-c1cc2c(=O)n(CS(C)(=O)=O)c(=O)[nH]c2cc1CF.
What is the InChIKey of 7-(fluoromethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione?
The InChIKey is JGOQJQFVGBPAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O4S/c1-19-13(3-4-17-19)10-6-11-12(5-9(10)7-16)18-15(22)20(14(11)21)8-25(2,23)24/h3-6H,7-8H2,1-2H3,(H,18,22).
What are the key properties of 7-(fluoromethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione?
7-(fluoromethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione has a molecular weight of 366.37 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(fluoromethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 58532911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).