2-methylsulfonyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine

C18H13F3N2O3S — CID 134201839

IUPAC2-methylsulfonyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1nc(-c2cccc(Oc3ccccc3)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H13F3N2O3S/c1-27(24,25)17-22-15(11-16(23-17)18(19,20)21)12-6-5-9-14(10-12)26-13-7-3-2-4-8-13/h2-11H,1H3
InChIKeyFRHDJAMUMTUFQX-UHFFFAOYSA-N
MW394.37 g/mol
LogP4.36
Rot. Bonds4

About 2-methylsulfonyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine

2-methylsulfonyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine (PubChem CID 134201839) has the molecular formula C18H13F3N2O3S and a molecular weight of 394.37 g/mol. Its IUPAC name is 2-methylsulfonyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-methylsulfonyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine
PubChem CID134201839
Molecular FormulaC18H13F3N2O3S
Molecular Weight394.37 g/mol
Exact Mass394.06
IUPAC Name2-methylsulfonyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1nc(-c2cccc(Oc3ccccc3)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H13F3N2O3S/c1-27(24,25)17-22-15(11-16(23-17)18(19,20)21)12-6-5-9-14(10-12)26-13-7-3-2-4-8-13/h2-11H,1H3
InChIKeyFRHDJAMUMTUFQX-UHFFFAOYSA-N
XLogP4.36
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-methylsulfonyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine (CID 134201839) is 2-methylsulfonyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-methylsulfonyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-methylsulfonyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine is CS(=O)(=O)c1nc(-c2cccc(Oc3ccccc3)c2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-methylsulfonyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is FRHDJAMUMTUFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3S/c1-27(24,25)17-22-15(11-16(23-17)18(19,20)21)12-6-5-9-14(10-12)26-13-7-3-2-4-8-13/h2-11H,1H3.
What are the key properties of 2-methylsulfonyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine?
2-methylsulfonyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 394.37 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 134201839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).