4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-6-one

C18H13F3N2O3S — CID 135522327

IUPAC4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)[nH]c(=O)c2-c2ccccc2)cc1
InChIInChI=1S/C18H13F3N2O3S/c1-27(25,26)13-9-7-12(8-10-13)15-14(11-5-3-2-4-6-11)16(24)23-17(22-15)18(19,20)21/h2-10H,1H3,(H,22,23,24)
InChIKeyUPEIEBGVRPTOAN-UHFFFAOYSA-N
MW394.37 g/mol
LogP3.53
Rot. Bonds3

About 4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-6-one

4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135522327) has the molecular formula C18H13F3N2O3S and a molecular weight of 394.37 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135522327
Molecular FormulaC18H13F3N2O3S
Molecular Weight394.37 g/mol
Exact Mass394.06
IUPAC Name4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)[nH]c(=O)c2-c2ccccc2)cc1
InChIInChI=1S/C18H13F3N2O3S/c1-27(25,26)13-9-7-12(8-10-13)15-14(11-5-3-2-4-6-11)16(24)23-17(22-15)18(19,20)21/h2-10H,1H3,(H,22,23,24)
InChIKeyUPEIEBGVRPTOAN-UHFFFAOYSA-N
XLogP3.53
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135522327) is 4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-6-one is CS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)[nH]c(=O)c2-c2ccccc2)cc1.
What is the InChIKey of 4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is UPEIEBGVRPTOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3S/c1-27(25,26)13-9-7-12(8-10-13)15-14(11-5-3-2-4-6-11)16(24)23-17(22-15)18(19,20)21/h2-10H,1H3,(H,22,23,24).
What are the key properties of 4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-6-one?
4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 394.37 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135522327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).