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

C16H16F2N4O4S — CID 58532934

IUPAC7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
SMILESCn1nccc1-c1cc2c(=O)n(CS(C)(=O)=O)c(=O)[nH]c2cc1C(C)(F)F
InChIInChI=1S/C16H16F2N4O4S/c1-16(17,18)11-7-12-10(6-9(11)13-4-5-19-21(13)2)14(23)22(15(24)20-12)8-27(3,25)26/h4-7H,8H2,1-3H3,(H,20,24)
InChIKeyOUIYBYPULSWYGJ-UHFFFAOYSA-N
MW398.39 g/mol
LogP1.20
Rot. Bonds4

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

7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione (PubChem CID 58532934) has the molecular formula C16H16F2N4O4S and a molecular weight of 398.39 g/mol. Its IUPAC name is 7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
PubChem CID58532934
Molecular FormulaC16H16F2N4O4S
Molecular Weight398.39 g/mol
Exact Mass398.09
IUPAC Name7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
SMILESCn1nccc1-c1cc2c(=O)n(CS(C)(=O)=O)c(=O)[nH]c2cc1C(C)(F)F
InChIInChI=1S/C16H16F2N4O4S/c1-16(17,18)11-7-12-10(6-9(11)13-4-5-19-21(13)2)14(23)22(15(24)20-12)8-27(3,25)26/h4-7H,8H2,1-3H3,(H,20,24)
InChIKeyOUIYBYPULSWYGJ-UHFFFAOYSA-N
XLogP1.20
TPSA106.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione with MolForge

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Related Compounds

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
7-(fluoromethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
CID 58532911
6-[2-(2-methoxyethyl)pyrazol-3-yl]-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532900
3-(methylsulfonylmethyl)-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532854
3-(methylsulfonylmethyl)-6-(2-phenylmethoxypyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532909
7-(difluoromethyl)-6-(2-ethylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione
CID 158413626
N-[6-(2-methylpyrazol-3-yl)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylhexanamide
CID 54754879
6-(1-hydroxyethyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 159005349
6-(3-acetylphenyl)-3-(methylsulfonylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 58532871
N-[2,4-dioxo-6-(2-propan-2-ylpyrazol-3-yl)-7-(trifluoromethyl)-1H-quinazolin-3-yl]-N-methylsulfonylpropanamide
CID 67469933
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

Frequently Asked Questions

What is the IUPAC name of 7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione (CID 58532934) is 7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione is Cn1nccc1-c1cc2c(=O)n(CS(C)(=O)=O)c(=O)[nH]c2cc1C(C)(F)F.
What is the InChIKey of 7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione?
The InChIKey is OUIYBYPULSWYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O4S/c1-16(17,18)11-7-12-10(6-9(11)13-4-5-19-21(13)2)14(23)22(15(24)20-12)8-27(3,25)26/h4-7H,8H2,1-3H3,(H,20,24).
What are the key properties of 7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione?
7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione has a molecular weight of 398.39 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,1-difluoroethyl)-6-(2-methylpyrazol-3-yl)-3-(methylsulfonylmethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 58532934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).