2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine

C21H21FN2O3S — CID 46033684

IUPAC2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine
SMILESCCc1cc(Oc2ccc(F)cc2)nc(SCc2cc(OC)cc(OC)c2)n1
InChIInChI=1S/C21H21FN2O3S/c1-4-16-11-20(27-17-7-5-15(22)6-8-17)24-21(23-16)28-13-14-9-18(25-2)12-19(10-14)26-3/h5-12H,4,13H2,1-3H3
InChIKeyKULZLCUJQOEUGN-UHFFFAOYSA-N
MW400.48 g/mol
LogP5.28
Rot. Bonds8

About 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine

2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine (PubChem CID 46033684) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine.

Molecular Properties

Compound Name2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine
PubChem CID46033684
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine
SMILESCCc1cc(Oc2ccc(F)cc2)nc(SCc2cc(OC)cc(OC)c2)n1
InChIInChI=1S/C21H21FN2O3S/c1-4-16-11-20(27-17-7-5-15(22)6-8-17)24-21(23-16)28-13-14-9-18(25-2)12-19(10-14)26-3/h5-12H,4,13H2,1-3H3
InChIKeyKULZLCUJQOEUGN-UHFFFAOYSA-N
XLogP5.28
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine?
The IUPAC name of 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine (CID 46033684) is 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine.
What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine?
The canonical SMILES for 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine is CCc1cc(Oc2ccc(F)cc2)nc(SCc2cc(OC)cc(OC)c2)n1.
What is the InChIKey of 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine?
The InChIKey is KULZLCUJQOEUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-4-16-11-20(27-17-7-5-15(22)6-8-17)24-21(23-16)28-13-14-9-18(25-2)12-19(10-14)26-3/h5-12H,4,13H2,1-3H3.
What are the key properties of 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine?
2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine has a molecular weight of 400.48 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine is sourced from PubChem (CID 46033684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).