4-(2-chlorophenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine

C19H14ClF3N2OS — CID 46033773

IUPAC4-(2-chlorophenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
SMILESCc1ccc(CSc2nc(Oc3ccccc3Cl)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C19H14ClF3N2OS/c1-12-6-8-13(9-7-12)11-27-18-24-16(19(21,22)23)10-17(25-18)26-15-5-3-2-4-14(15)20/h2-10H,11H2,1H3
InChIKeyDBUJCUODFJEHAU-UHFFFAOYSA-N
MW410.85 g/mol
LogP6.54
Rot. Bonds5

About 4-(2-chlorophenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine

4-(2-chlorophenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine (PubChem CID 46033773) has the molecular formula C19H14ClF3N2OS and a molecular weight of 410.85 g/mol. Its IUPAC name is 4-(2-chlorophenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(2-chlorophenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
PubChem CID46033773
Molecular FormulaC19H14ClF3N2OS
Molecular Weight410.85 g/mol
Exact Mass410.05
IUPAC Name4-(2-chlorophenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
SMILESCc1ccc(CSc2nc(Oc3ccccc3Cl)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C19H14ClF3N2OS/c1-12-6-8-13(9-7-12)11-27-18-24-16(19(21,22)23)10-17(25-18)26-15-5-3-2-4-14(15)20/h2-10H,11H2,1H3
InChIKeyDBUJCUODFJEHAU-UHFFFAOYSA-N
XLogP6.54
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.85
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-chlorophenoxy)-2-[(3-chlorophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
CID 46033809
4-(2-chlorophenoxy)-2-[(2-fluorophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
CID 42846132
2-[(3-chlorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-(trifluoromethyl)pyrimidine
CID 46033819
4-tert-butyl-6-(2-fluorophenoxy)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine
CID 46033702
4-(2-chlorophenoxy)-2-[(2-chlorophenyl)methylsulfanyl]-6-methylpyrimidine
CID 46034013
4-(2,4-difluorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
CID 46033850
2-[(3-chlorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-(trifluoromethyl)pyrimidine
CID 46033817
4-tert-butyl-6-(3-fluorophenoxy)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine
CID 46033703
4-(3,4-dimethylphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
CID 46033837
2-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine
CID 46033807
4-(2-chlorophenoxy)-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidine
CID 1478446
4-ethyl-2-[(4-methylphenyl)methylsulfanyl]-6-phenoxypyrimidine
CID 46033452

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(2-chlorophenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine (CID 46033773) is 4-(2-chlorophenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(2-chlorophenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(2-chlorophenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine is Cc1ccc(CSc2nc(Oc3ccccc3Cl)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-(2-chlorophenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine?
The InChIKey is DBUJCUODFJEHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2OS/c1-12-6-8-13(9-7-12)11-27-18-24-16(19(21,22)23)10-17(25-18)26-15-5-3-2-4-14(15)20/h2-10H,11H2,1H3.
What are the key properties of 4-(2-chlorophenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine?
4-(2-chlorophenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine has a molecular weight of 410.85 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 46033773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).