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

C20H18ClFN2OS — CID 46033410

IUPAC4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine
SMILESCCc1cc(Oc2ccc(Cl)c(C)c2)nc(SCc2ccc(F)cc2)n1
InChIInChI=1S/C20H18ClFN2OS/c1-3-16-11-19(25-17-8-9-18(21)13(2)10-17)24-20(23-16)26-12-14-4-6-15(22)7-5-14/h4-11H,3,12H2,1-2H3
InChIKeyHPEIAOPGPMVKFD-UHFFFAOYSA-N
MW388.90 g/mol
LogP6.22
Rot. Bonds6

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

4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine (PubChem CID 46033410) has the molecular formula C20H18ClFN2OS and a molecular weight of 388.90 g/mol. Its IUPAC name is 4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine
PubChem CID46033410
Molecular FormulaC20H18ClFN2OS
Molecular Weight388.90 g/mol
Exact Mass388.08
IUPAC Name4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine
SMILESCCc1cc(Oc2ccc(Cl)c(C)c2)nc(SCc2ccc(F)cc2)n1
InChIInChI=1S/C20H18ClFN2OS/c1-3-16-11-19(25-17-8-9-18(21)13(2)10-17)24-20(23-16)26-12-14-4-6-15(22)7-5-14/h4-11H,3,12H2,1-2H3
InChIKeyHPEIAOPGPMVKFD-UHFFFAOYSA-N
XLogP6.22
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.90
LogP ≤ 56.22
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-fluorophenyl)methylsulfanyl]pyrimidine?
The IUPAC name of 4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine (CID 46033410) is 4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine?
The canonical SMILES for 4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine is CCc1cc(Oc2ccc(Cl)c(C)c2)nc(SCc2ccc(F)cc2)n1.
What is the InChIKey of 4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine?
The InChIKey is HPEIAOPGPMVKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2OS/c1-3-16-11-19(25-17-8-9-18(21)13(2)10-17)24-20(23-16)26-12-14-4-6-15(22)7-5-14/h4-11H,3,12H2,1-2H3.
What are the key properties of 4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine?
4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine has a molecular weight of 388.90 g/mol, XLogP of 6.22, 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-fluorophenyl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 46033410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).