2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one

C24H19FN2O3S — CID 135965948

IUPAC2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)nc(Cc3ccccc3)[nH]c2=O)cc1
InChIInChI=1S/C24H19FN2O3S/c1-31(29,30)20-13-9-17(10-14-20)22-23(18-7-11-19(25)12-8-18)26-21(27-24(22)28)15-16-5-3-2-4-6-16/h2-14H,15H2,1H3,(H,26,27,28)
InChIKeyZJEVWDLUQJOWLA-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.24
Rot. Bonds5

About 2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one

2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one (PubChem CID 135965948) has the molecular formula C24H19FN2O3S and a molecular weight of 434.49 g/mol. Its IUPAC name is 2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one
PubChem CID135965948
Molecular FormulaC24H19FN2O3S
Molecular Weight434.49 g/mol
Exact Mass434.11
IUPAC Name2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)nc(Cc3ccccc3)[nH]c2=O)cc1
InChIInChI=1S/C24H19FN2O3S/c1-31(29,30)20-13-9-17(10-14-20)22-23(18-7-11-19(25)12-8-18)26-21(27-24(22)28)15-16-5-3-2-4-6-16/h2-14H,15H2,1H3,(H,26,27,28)
InChIKeyZJEVWDLUQJOWLA-UHFFFAOYSA-N
XLogP4.24
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one (CID 135965948) is 2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one is CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)nc(Cc3ccccc3)[nH]c2=O)cc1.
What is the InChIKey of 2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one?
The InChIKey is ZJEVWDLUQJOWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O3S/c1-31(29,30)20-13-9-17(10-14-20)22-23(18-7-11-19(25)12-8-18)26-21(27-24(22)28)15-16-5-3-2-4-6-16/h2-14H,15H2,1H3,(H,26,27,28).
What are the key properties of 2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one?
2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one has a molecular weight of 434.49 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135965948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).