2-[(2,6-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-propan-2-ylphenoxy)pyrimidine

C22H22F2N2OS — CID 42846064

IUPAC2-[(2,6-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-propan-2-ylphenoxy)pyrimidine
SMILESCCc1cc(Oc2ccc(C(C)C)cc2)nc(SCc2c(F)cccc2F)n1
InChIInChI=1S/C22H22F2N2OS/c1-4-16-12-21(27-17-10-8-15(9-11-17)14(2)3)26-22(25-16)28-13-18-19(23)6-5-7-20(18)24/h5-12,14H,4,13H2,1-3H3
InChIKeyRJYAKHYAOHOOIL-UHFFFAOYSA-N
MW400.49 g/mol
LogP6.53
Rot. Bonds7

About 2-[(2,6-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-propan-2-ylphenoxy)pyrimidine

2-[(2,6-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-propan-2-ylphenoxy)pyrimidine (PubChem CID 42846064) has the molecular formula C22H22F2N2OS and a molecular weight of 400.49 g/mol. Its IUPAC name is 2-[(2,6-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-propan-2-ylphenoxy)pyrimidine.

Molecular Properties

Compound Name2-[(2,6-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-propan-2-ylphenoxy)pyrimidine
PubChem CID42846064
Molecular FormulaC22H22F2N2OS
Molecular Weight400.49 g/mol
Exact Mass400.14
IUPAC Name2-[(2,6-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-propan-2-ylphenoxy)pyrimidine
SMILESCCc1cc(Oc2ccc(C(C)C)cc2)nc(SCc2c(F)cccc2F)n1
InChIInChI=1S/C22H22F2N2OS/c1-4-16-12-21(27-17-10-8-15(9-11-17)14(2)3)26-22(25-16)28-13-18-19(23)6-5-7-20(18)24/h5-12,14H,4,13H2,1-3H3
InChIKeyRJYAKHYAOHOOIL-UHFFFAOYSA-N
XLogP6.53
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.49
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-propan-2-ylphenoxy)pyrimidine?
The IUPAC name of 2-[(2,6-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-propan-2-ylphenoxy)pyrimidine (CID 42846064) is 2-[(2,6-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-propan-2-ylphenoxy)pyrimidine.
What is the SMILES notation for 2-[(2,6-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-propan-2-ylphenoxy)pyrimidine?
The canonical SMILES for 2-[(2,6-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-propan-2-ylphenoxy)pyrimidine is CCc1cc(Oc2ccc(C(C)C)cc2)nc(SCc2c(F)cccc2F)n1.
What is the InChIKey of 2-[(2,6-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-propan-2-ylphenoxy)pyrimidine?
The InChIKey is RJYAKHYAOHOOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2OS/c1-4-16-12-21(27-17-10-8-15(9-11-17)14(2)3)26-22(25-16)28-13-18-19(23)6-5-7-20(18)24/h5-12,14H,4,13H2,1-3H3.
What are the key properties of 2-[(2,6-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-propan-2-ylphenoxy)pyrimidine?
2-[(2,6-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-propan-2-ylphenoxy)pyrimidine has a molecular weight of 400.49 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-propan-2-ylphenoxy)pyrimidine is sourced from PubChem (CID 42846064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).