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

C21H21FN2O3S — CID 42846119

IUPAC2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-6-(2-fluorophenoxy)pyrimidine
SMILESCCc1cc(Oc2ccccc2F)nc(SCc2cc(OC)cc(OC)c2)n1
InChIInChI=1S/C21H21FN2O3S/c1-4-15-11-20(27-19-8-6-5-7-18(19)22)24-21(23-15)28-13-14-9-16(25-2)12-17(10-14)26-3/h5-12H,4,13H2,1-3H3
InChIKeyFAYOOXQWRGTRKQ-UHFFFAOYSA-N
MW400.48 g/mol
LogP5.28
Rot. Bonds8

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

2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-6-(2-fluorophenoxy)pyrimidine (PubChem CID 42846119) 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-(2-fluorophenoxy)pyrimidine.

Molecular Properties

Compound Name2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-6-(2-fluorophenoxy)pyrimidine
PubChem CID42846119
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-6-(2-fluorophenoxy)pyrimidine
SMILESCCc1cc(Oc2ccccc2F)nc(SCc2cc(OC)cc(OC)c2)n1
InChIInChI=1S/C21H21FN2O3S/c1-4-15-11-20(27-19-8-6-5-7-18(19)22)24-21(23-15)28-13-14-9-16(25-2)12-17(10-14)26-3/h5-12H,4,13H2,1-3H3
InChIKeyFAYOOXQWRGTRKQ-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-6-(2-fluorophenoxy)pyrimidine?
The IUPAC name of 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-6-(2-fluorophenoxy)pyrimidine (CID 42846119) is 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-6-(2-fluorophenoxy)pyrimidine.
What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-6-(2-fluorophenoxy)pyrimidine?
The canonical SMILES for 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-6-(2-fluorophenoxy)pyrimidine is CCc1cc(Oc2ccccc2F)nc(SCc2cc(OC)cc(OC)c2)n1.
What is the InChIKey of 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-6-(2-fluorophenoxy)pyrimidine?
The InChIKey is FAYOOXQWRGTRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-4-15-11-20(27-19-8-6-5-7-18(19)22)24-21(23-15)28-13-14-9-16(25-2)12-17(10-14)26-3/h5-12H,4,13H2,1-3H3.
What are the key properties of 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-6-(2-fluorophenoxy)pyrimidine?
2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-6-(2-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-(2-fluorophenoxy)pyrimidine is sourced from PubChem (CID 42846119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).