5-methylsulfonyl-4-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine

C17H12F3N3O2S — CID 3545799

IUPAC5-methylsulfonyl-4-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
SMILESCS(=O)(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)nc1-c1ccccc1
InChIInChI=1S/C17H12F3N3O2S/c1-26(24,25)13-10-22-16(23-15(13)11-5-3-2-4-6-11)12-7-8-14(21-9-12)17(18,19)20/h2-10H,1H3
InChIKeyPCGISEAFJRUONE-UHFFFAOYSA-N
MW379.36 g/mol
LogP3.63
Rot. Bonds3

About 5-methylsulfonyl-4-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine

5-methylsulfonyl-4-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine (PubChem CID 3545799) has the molecular formula C17H12F3N3O2S and a molecular weight of 379.36 g/mol. Its IUPAC name is 5-methylsulfonyl-4-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine.

Molecular Properties

Compound Name5-methylsulfonyl-4-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
PubChem CID3545799
Molecular FormulaC17H12F3N3O2S
Molecular Weight379.36 g/mol
Exact Mass379.06
IUPAC Name5-methylsulfonyl-4-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
SMILESCS(=O)(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)nc1-c1ccccc1
InChIInChI=1S/C17H12F3N3O2S/c1-26(24,25)13-10-22-16(23-15(13)11-5-3-2-4-6-11)12-7-8-14(21-9-12)17(18,19)20/h2-10H,1H3
InChIKeyPCGISEAFJRUONE-UHFFFAOYSA-N
XLogP3.63
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-4-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
The IUPAC name of 5-methylsulfonyl-4-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine (CID 3545799) is 5-methylsulfonyl-4-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine.
What is the SMILES notation for 5-methylsulfonyl-4-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
The canonical SMILES for 5-methylsulfonyl-4-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine is CS(=O)(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)nc1-c1ccccc1.
What is the InChIKey of 5-methylsulfonyl-4-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
The InChIKey is PCGISEAFJRUONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2S/c1-26(24,25)13-10-22-16(23-15(13)11-5-3-2-4-6-11)12-7-8-14(21-9-12)17(18,19)20/h2-10H,1H3.
What are the key properties of 5-methylsulfonyl-4-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
5-methylsulfonyl-4-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine has a molecular weight of 379.36 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-4-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine is sourced from PubChem (CID 3545799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).