5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,4-dihydropyrimidine

C18H14F4N2O2S — CID 173098337

IUPAC5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,4-dihydropyrimidine
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CN=C(C(F)(F)F)N2)cc1
InChIInChI=1S/C18H14F4N2O2S/c1-27(25,26)14-8-4-12(5-9-14)16-15(11-2-6-13(19)7-3-11)10-23-17(24-16)18(20,21)22/h2-9H,10H2,1H3,(H,23,24)
InChIKeyQJPMEJLYSAUJRO-UHFFFAOYSA-N
MW398.38 g/mol
LogP3.66
Rot. Bonds3

About 5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,4-dihydropyrimidine

5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,4-dihydropyrimidine (PubChem CID 173098337) has the molecular formula C18H14F4N2O2S and a molecular weight of 398.38 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,4-dihydropyrimidine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,4-dihydropyrimidine
PubChem CID173098337
Molecular FormulaC18H14F4N2O2S
Molecular Weight398.38 g/mol
Exact Mass398.07
IUPAC Name5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,4-dihydropyrimidine
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CN=C(C(F)(F)F)N2)cc1
InChIInChI=1S/C18H14F4N2O2S/c1-27(25,26)14-8-4-12(5-9-14)16-15(11-2-6-13(19)7-3-11)10-23-17(24-16)18(20,21)22/h2-9H,10H2,1H3,(H,23,24)
InChIKeyQJPMEJLYSAUJRO-UHFFFAOYSA-N
XLogP3.66
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,4-dihydropyrimidine?
The IUPAC name of 5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,4-dihydropyrimidine (CID 173098337) is 5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,4-dihydropyrimidine.
What is the SMILES notation for 5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,4-dihydropyrimidine?
The canonical SMILES for 5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,4-dihydropyrimidine is CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CN=C(C(F)(F)F)N2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,4-dihydropyrimidine?
The InChIKey is QJPMEJLYSAUJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N2O2S/c1-27(25,26)14-8-4-12(5-9-14)16-15(11-2-6-13(19)7-3-11)10-23-17(24-16)18(20,21)22/h2-9H,10H2,1H3,(H,23,24).
What are the key properties of 5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,4-dihydropyrimidine?
5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,4-dihydropyrimidine has a molecular weight of 398.38 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,4-dihydropyrimidine is sourced from PubChem (CID 173098337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).