4-chloro-6-phenylsulfanyl-5-[2-(trifluoromethyl)phenyl]pyrimidine

C17H10ClF3N2S — CID 135027522

IUPAC4-chloro-6-phenylsulfanyl-5-[2-(trifluoromethyl)phenyl]pyrimidine
SMILESFC(F)(F)c1ccccc1-c1c(Cl)ncnc1Sc1ccccc1
InChIInChI=1S/C17H10ClF3N2S/c18-15-14(12-8-4-5-9-13(12)17(19,20)21)16(23-10-22-15)24-11-6-2-1-3-7-11/h1-10H
InChIKeyXUGJQEURDARKFG-UHFFFAOYSA-N
MW366.80 g/mol
LogP5.97
Rot. Bonds3

About 4-chloro-6-phenylsulfanyl-5-[2-(trifluoromethyl)phenyl]pyrimidine

4-chloro-6-phenylsulfanyl-5-[2-(trifluoromethyl)phenyl]pyrimidine (PubChem CID 135027522) has the molecular formula C17H10ClF3N2S and a molecular weight of 366.80 g/mol. Its IUPAC name is 4-chloro-6-phenylsulfanyl-5-[2-(trifluoromethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-chloro-6-phenylsulfanyl-5-[2-(trifluoromethyl)phenyl]pyrimidine
PubChem CID135027522
Molecular FormulaC17H10ClF3N2S
Molecular Weight366.80 g/mol
Exact Mass366.02
IUPAC Name4-chloro-6-phenylsulfanyl-5-[2-(trifluoromethyl)phenyl]pyrimidine
SMILESFC(F)(F)c1ccccc1-c1c(Cl)ncnc1Sc1ccccc1
InChIInChI=1S/C17H10ClF3N2S/c18-15-14(12-8-4-5-9-13(12)17(19,20)21)16(23-10-22-15)24-11-6-2-1-3-7-11/h1-10H
InChIKeyXUGJQEURDARKFG-UHFFFAOYSA-N
XLogP5.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.80
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-phenylsulfanyl-5-[2-(trifluoromethyl)phenyl]pyrimidine?
The IUPAC name of 4-chloro-6-phenylsulfanyl-5-[2-(trifluoromethyl)phenyl]pyrimidine (CID 135027522) is 4-chloro-6-phenylsulfanyl-5-[2-(trifluoromethyl)phenyl]pyrimidine.
What is the SMILES notation for 4-chloro-6-phenylsulfanyl-5-[2-(trifluoromethyl)phenyl]pyrimidine?
The canonical SMILES for 4-chloro-6-phenylsulfanyl-5-[2-(trifluoromethyl)phenyl]pyrimidine is FC(F)(F)c1ccccc1-c1c(Cl)ncnc1Sc1ccccc1.
What is the InChIKey of 4-chloro-6-phenylsulfanyl-5-[2-(trifluoromethyl)phenyl]pyrimidine?
The InChIKey is XUGJQEURDARKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N2S/c18-15-14(12-8-4-5-9-13(12)17(19,20)21)16(23-10-22-15)24-11-6-2-1-3-7-11/h1-10H.
What are the key properties of 4-chloro-6-phenylsulfanyl-5-[2-(trifluoromethyl)phenyl]pyrimidine?
4-chloro-6-phenylsulfanyl-5-[2-(trifluoromethyl)phenyl]pyrimidine has a molecular weight of 366.80 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-phenylsulfanyl-5-[2-(trifluoromethyl)phenyl]pyrimidine is sourced from PubChem (CID 135027522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).