2-[(3,5-difluorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-ethylpyrimidine

C21H20F2N2OS — CID 46033666

IUPAC2-[(3,5-difluorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-ethylpyrimidine
SMILESCCc1cc(Oc2ccc(C)c(C)c2)nc(SCc2cc(F)cc(F)c2)n1
InChIInChI=1S/C21H20F2N2OS/c1-4-18-11-20(26-19-6-5-13(2)14(3)7-19)25-21(24-18)27-12-15-8-16(22)10-17(23)9-15/h5-11H,4,12H2,1-3H3
InChIKeyFEMTWFLMPHFFPN-UHFFFAOYSA-N
MW386.47 g/mol
LogP6.02
Rot. Bonds6

About 2-[(3,5-difluorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-ethylpyrimidine

2-[(3,5-difluorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-ethylpyrimidine (PubChem CID 46033666) has the molecular formula C21H20F2N2OS and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-ethylpyrimidine.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-ethylpyrimidine
PubChem CID46033666
Molecular FormulaC21H20F2N2OS
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name2-[(3,5-difluorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-ethylpyrimidine
SMILESCCc1cc(Oc2ccc(C)c(C)c2)nc(SCc2cc(F)cc(F)c2)n1
InChIInChI=1S/C21H20F2N2OS/c1-4-18-11-20(26-19-6-5-13(2)14(3)7-19)25-21(24-18)27-12-15-8-16(22)10-17(23)9-15/h5-11H,4,12H2,1-3H3
InChIKeyFEMTWFLMPHFFPN-UHFFFAOYSA-N
XLogP6.02
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.47
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-ethylpyrimidine?
The IUPAC name of 2-[(3,5-difluorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-ethylpyrimidine (CID 46033666) is 2-[(3,5-difluorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-ethylpyrimidine.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-ethylpyrimidine?
The canonical SMILES for 2-[(3,5-difluorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-ethylpyrimidine is CCc1cc(Oc2ccc(C)c(C)c2)nc(SCc2cc(F)cc(F)c2)n1.
What is the InChIKey of 2-[(3,5-difluorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-ethylpyrimidine?
The InChIKey is FEMTWFLMPHFFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2OS/c1-4-18-11-20(26-19-6-5-13(2)14(3)7-19)25-21(24-18)27-12-15-8-16(22)10-17(23)9-15/h5-11H,4,12H2,1-3H3.
What are the key properties of 2-[(3,5-difluorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-ethylpyrimidine?
2-[(3,5-difluorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-ethylpyrimidine has a molecular weight of 386.47 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-ethylpyrimidine is sourced from PubChem (CID 46033666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).