2-benzylsulfanyl-4-(3,5-dimethylphenoxy)-6-ethylpyrimidine

C21H22N2OS — CID 46033420

IUPAC2-benzylsulfanyl-4-(3,5-dimethylphenoxy)-6-ethylpyrimidine
SMILESCCc1cc(Oc2cc(C)cc(C)c2)nc(SCc2ccccc2)n1
InChIInChI=1S/C21H22N2OS/c1-4-18-13-20(24-19-11-15(2)10-16(3)12-19)23-21(22-18)25-14-17-8-6-5-7-9-17/h5-13H,4,14H2,1-3H3
InChIKeyUGILPKRYNKJFFV-UHFFFAOYSA-N
MW350.49 g/mol
LogP5.74
Rot. Bonds6

About 2-benzylsulfanyl-4-(3,5-dimethylphenoxy)-6-ethylpyrimidine

2-benzylsulfanyl-4-(3,5-dimethylphenoxy)-6-ethylpyrimidine (PubChem CID 46033420) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(3,5-dimethylphenoxy)-6-ethylpyrimidine.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(3,5-dimethylphenoxy)-6-ethylpyrimidine
PubChem CID46033420
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name2-benzylsulfanyl-4-(3,5-dimethylphenoxy)-6-ethylpyrimidine
SMILESCCc1cc(Oc2cc(C)cc(C)c2)nc(SCc2ccccc2)n1
InChIInChI=1S/C21H22N2OS/c1-4-18-13-20(24-19-11-15(2)10-16(3)12-19)23-21(22-18)25-14-17-8-6-5-7-9-17/h5-13H,4,14H2,1-3H3
InChIKeyUGILPKRYNKJFFV-UHFFFAOYSA-N
XLogP5.74
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.49
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(3,5-dimethylphenoxy)-6-ethylpyrimidine?
The IUPAC name of 2-benzylsulfanyl-4-(3,5-dimethylphenoxy)-6-ethylpyrimidine (CID 46033420) is 2-benzylsulfanyl-4-(3,5-dimethylphenoxy)-6-ethylpyrimidine.
What is the SMILES notation for 2-benzylsulfanyl-4-(3,5-dimethylphenoxy)-6-ethylpyrimidine?
The canonical SMILES for 2-benzylsulfanyl-4-(3,5-dimethylphenoxy)-6-ethylpyrimidine is CCc1cc(Oc2cc(C)cc(C)c2)nc(SCc2ccccc2)n1.
What is the InChIKey of 2-benzylsulfanyl-4-(3,5-dimethylphenoxy)-6-ethylpyrimidine?
The InChIKey is UGILPKRYNKJFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-4-18-13-20(24-19-11-15(2)10-16(3)12-19)23-21(22-18)25-14-17-8-6-5-7-9-17/h5-13H,4,14H2,1-3H3.
What are the key properties of 2-benzylsulfanyl-4-(3,5-dimethylphenoxy)-6-ethylpyrimidine?
2-benzylsulfanyl-4-(3,5-dimethylphenoxy)-6-ethylpyrimidine has a molecular weight of 350.49 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(3,5-dimethylphenoxy)-6-ethylpyrimidine is sourced from PubChem (CID 46033420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).