2-[(3,5-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine

C20H18F2N2OS — CID 46033669

IUPAC2-[(3,5-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine
SMILESCCc1cc(Oc2ccc(C)cc2)nc(SCc2cc(F)cc(F)c2)n1
InChIInChI=1S/C20H18F2N2OS/c1-3-17-11-19(25-18-6-4-13(2)5-7-18)24-20(23-17)26-12-14-8-15(21)10-16(22)9-14/h4-11H,3,12H2,1-2H3
InChIKeyAJXQHPKRFQTNSP-UHFFFAOYSA-N
MW372.44 g/mol
LogP5.71
Rot. Bonds6

About 2-[(3,5-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine

2-[(3,5-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine (PubChem CID 46033669) has the molecular formula C20H18F2N2OS and a molecular weight of 372.44 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine
PubChem CID46033669
Molecular FormulaC20H18F2N2OS
Molecular Weight372.44 g/mol
Exact Mass372.11
IUPAC Name2-[(3,5-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine
SMILESCCc1cc(Oc2ccc(C)cc2)nc(SCc2cc(F)cc(F)c2)n1
InChIInChI=1S/C20H18F2N2OS/c1-3-17-11-19(25-18-6-4-13(2)5-7-18)24-20(23-17)26-12-14-8-15(21)10-16(22)9-14/h4-11H,3,12H2,1-2H3
InChIKeyAJXQHPKRFQTNSP-UHFFFAOYSA-N
XLogP5.71
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.44
LogP ≤ 55.71
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-ethyl-6-(4-methylphenoxy)pyrimidine?
The IUPAC name of 2-[(3,5-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine (CID 46033669) is 2-[(3,5-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine?
The canonical SMILES for 2-[(3,5-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine is CCc1cc(Oc2ccc(C)cc2)nc(SCc2cc(F)cc(F)c2)n1.
What is the InChIKey of 2-[(3,5-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine?
The InChIKey is AJXQHPKRFQTNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2OS/c1-3-17-11-19(25-18-6-4-13(2)5-7-18)24-20(23-17)26-12-14-8-15(21)10-16(22)9-14/h4-11H,3,12H2,1-2H3.
What are the key properties of 2-[(3,5-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine?
2-[(3,5-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine has a molecular weight of 372.44 g/mol, XLogP of 5.71, 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-ethyl-6-(4-methylphenoxy)pyrimidine is sourced from PubChem (CID 46033669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).