4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine

C21H18ClF3N2OS — CID 46033389

IUPAC4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
SMILESCCc1cc(Oc2ccc(Cl)c(C)c2)nc(SCc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C21H18ClF3N2OS/c1-3-16-11-19(28-17-8-9-18(22)13(2)10-17)27-20(26-16)29-12-14-4-6-15(7-5-14)21(23,24)25/h4-11H,3,12H2,1-2H3
InChIKeyRGGCXZOPAKFFEO-UHFFFAOYSA-N
MW438.90 g/mol
LogP7.10
Rot. Bonds6

About 4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine

4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine (PubChem CID 46033389) has the molecular formula C21H18ClF3N2OS and a molecular weight of 438.90 g/mol. Its IUPAC name is 4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
PubChem CID46033389
Molecular FormulaC21H18ClF3N2OS
Molecular Weight438.90 g/mol
Exact Mass438.08
IUPAC Name4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
SMILESCCc1cc(Oc2ccc(Cl)c(C)c2)nc(SCc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C21H18ClF3N2OS/c1-3-16-11-19(28-17-8-9-18(22)13(2)10-17)27-20(26-16)29-12-14-4-6-15(7-5-14)21(23,24)25/h4-11H,3,12H2,1-2H3
InChIKeyRGGCXZOPAKFFEO-UHFFFAOYSA-N
XLogP7.10
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.90
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine?
The IUPAC name of 4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine (CID 46033389) is 4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine.
What is the SMILES notation for 4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine?
The canonical SMILES for 4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine is CCc1cc(Oc2ccc(Cl)c(C)c2)nc(SCc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine?
The InChIKey is RGGCXZOPAKFFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2OS/c1-3-16-11-19(28-17-8-9-18(22)13(2)10-17)27-20(26-16)29-12-14-4-6-15(7-5-14)21(23,24)25/h4-11H,3,12H2,1-2H3.
What are the key properties of 4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine?
4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine has a molecular weight of 438.90 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine is sourced from PubChem (CID 46033389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).