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

C19H15F3N2O3S — CID 134201805

IUPAC2-methylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1nc(-c2cccc(OCc3ccccc3)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H15F3N2O3S/c1-28(25,26)18-23-16(11-17(24-18)19(20,21)22)14-8-5-9-15(10-14)27-12-13-6-3-2-4-7-13/h2-11H,12H2,1H3
InChIKeyDZRHTVKUUBZDFO-UHFFFAOYSA-N
MW408.40 g/mol
LogP4.14
Rot. Bonds5

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

2-methylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine (PubChem CID 134201805) has the molecular formula C19H15F3N2O3S and a molecular weight of 408.40 g/mol. Its IUPAC name is 2-methylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-methylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine
PubChem CID134201805
Molecular FormulaC19H15F3N2O3S
Molecular Weight408.40 g/mol
Exact Mass408.08
IUPAC Name2-methylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1nc(-c2cccc(OCc3ccccc3)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H15F3N2O3S/c1-28(25,26)18-23-16(11-17(24-18)19(20,21)22)14-8-5-9-15(10-14)27-12-13-6-3-2-4-7-13/h2-11H,12H2,1H3
InChIKeyDZRHTVKUUBZDFO-UHFFFAOYSA-N
XLogP4.14
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 54.14
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-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-methylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine (CID 134201805) is 2-methylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-methylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-methylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine is CS(=O)(=O)c1nc(-c2cccc(OCc3ccccc3)c2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-methylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is DZRHTVKUUBZDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O3S/c1-28(25,26)18-23-16(11-17(24-18)19(20,21)22)14-8-5-9-15(10-14)27-12-13-6-3-2-4-7-13/h2-11H,12H2,1H3.
What are the key properties of 2-methylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine?
2-methylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 408.40 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 134201805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).