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

C18H12F4N2O3S — CID 135443332

IUPAC5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)[nH]c(=O)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C18H12F4N2O3S/c1-28(26,27)13-8-4-11(5-9-13)15-14(10-2-6-12(19)7-3-10)16(25)24-17(23-15)18(20,21)22/h2-9H,1H3,(H,23,24,25)
InChIKeyOGHBKHGFFKRMMV-UHFFFAOYSA-N
MW412.36 g/mol
LogP3.67
Rot. Bonds3

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

5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135443332) has the molecular formula C18H12F4N2O3S and a molecular weight of 412.36 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135443332
Molecular FormulaC18H12F4N2O3S
Molecular Weight412.36 g/mol
Exact Mass412.05
IUPAC Name5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)[nH]c(=O)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C18H12F4N2O3S/c1-28(26,27)13-8-4-11(5-9-13)15-14(10-2-6-12(19)7-3-10)16(25)24-17(23-15)18(20,21)22/h2-9H,1H3,(H,23,24,25)
InChIKeyOGHBKHGFFKRMMV-UHFFFAOYSA-N
XLogP3.67
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135443332) is 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one is CS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)[nH]c(=O)c2-c2ccc(F)cc2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is OGHBKHGFFKRMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N2O3S/c1-28(26,27)13-8-4-11(5-9-13)15-14(10-2-6-12(19)7-3-10)16(25)24-17(23-15)18(20,21)22/h2-9H,1H3,(H,23,24,25).
What are the key properties of 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one?
5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 412.36 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135443332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).