2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine

C19H16ClFN2OS — CID 46033500

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine
SMILESCCc1cc(Oc2ccc(F)cc2)nc(SCc2cccc(Cl)c2)n1
InChIInChI=1S/C19H16ClFN2OS/c1-2-16-11-18(24-17-8-6-15(21)7-9-17)23-19(22-16)25-12-13-4-3-5-14(20)10-13/h3-11H,2,12H2,1H3
InChIKeyADBHEFWOZNFXCA-UHFFFAOYSA-N
MW374.87 g/mol
LogP5.92
Rot. Bonds6

About 2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine

2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine (PubChem CID 46033500) has the molecular formula C19H16ClFN2OS and a molecular weight of 374.87 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine
PubChem CID46033500
Molecular FormulaC19H16ClFN2OS
Molecular Weight374.87 g/mol
Exact Mass374.07
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine
SMILESCCc1cc(Oc2ccc(F)cc2)nc(SCc2cccc(Cl)c2)n1
InChIInChI=1S/C19H16ClFN2OS/c1-2-16-11-18(24-17-8-6-15(21)7-9-17)23-19(22-16)25-12-13-4-3-5-14(20)10-13/h3-11H,2,12H2,1H3
InChIKeyADBHEFWOZNFXCA-UHFFFAOYSA-N
XLogP5.92
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.87
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(3-fluorophenoxy)pyrimidine
CID 46033499
4-(3-chlorophenoxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-ethylpyrimidine
CID 46033665
4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine
CID 46033410
4-(4-chlorophenoxy)-2-[(3-chlorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 42845997
2-[(3,5-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine
CID 46033669
2-[(2,6-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-propan-2-ylphenoxy)pyrimidine
CID 42846064
2-[(3-chlorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-(trifluoromethyl)pyrimidine
CID 46033819
4-(3-chlorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 46033291
4-(4-chlorophenoxy)-2-[(4-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 46033183
2-[(3,5-difluorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-ethylpyrimidine
CID 46033666
4-ethyl-2-[(3-nitrophenyl)methylsulfanyl]-6-phenoxypyrimidine
CID 46033628
2-benzylsulfanyl-4-(3,5-dimethylphenoxy)-6-ethylpyrimidine
CID 46033420

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine (CID 46033500) is 2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine is CCc1cc(Oc2ccc(F)cc2)nc(SCc2cccc(Cl)c2)n1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine?
The InChIKey is ADBHEFWOZNFXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2OS/c1-2-16-11-18(24-17-8-6-15(21)7-9-17)23-19(22-16)25-12-13-4-3-5-14(20)10-13/h3-11H,2,12H2,1H3.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine?
2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine has a molecular weight of 374.87 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine is sourced from PubChem (CID 46033500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).