4-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine

C17H12F3N3S — CID 2824275

IUPAC4-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
SMILESFC(F)(F)c1ccc(CSc2nccc(-c3cccnc3)n2)cc1
InChIInChI=1S/C17H12F3N3S/c18-17(19,20)14-5-3-12(4-6-14)11-24-16-22-9-7-15(23-16)13-2-1-8-21-10-13/h1-10H,11H2
InChIKeyAYSWNBSFCMADOL-UHFFFAOYSA-N
MW347.37 g/mol
LogP4.85
Rot. Bonds4

About 4-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine

4-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine (PubChem CID 2824275) has the molecular formula C17H12F3N3S and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
PubChem CID2824275
Molecular FormulaC17H12F3N3S
Molecular Weight347.37 g/mol
Exact Mass347.07
IUPAC Name4-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
SMILESFC(F)(F)c1ccc(CSc2nccc(-c3cccnc3)n2)cc1
InChIInChI=1S/C17H12F3N3S/c18-17(19,20)14-5-3-12(4-6-14)11-24-16-22-9-7-15(23-16)13-2-1-8-21-10-13/h1-10H,11H2
InChIKeyAYSWNBSFCMADOL-UHFFFAOYSA-N
XLogP4.85
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine?
The IUPAC name of 4-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine (CID 2824275) is 4-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine.
What is the SMILES notation for 4-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine?
The canonical SMILES for 4-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine is FC(F)(F)c1ccc(CSc2nccc(-c3cccnc3)n2)cc1.
What is the InChIKey of 4-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine?
The InChIKey is AYSWNBSFCMADOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3S/c18-17(19,20)14-5-3-12(4-6-14)11-24-16-22-9-7-15(23-16)13-2-1-8-21-10-13/h1-10H,11H2.
What are the key properties of 4-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine?
4-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine has a molecular weight of 347.37 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine is sourced from PubChem (CID 2824275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).