4-ethyl-2-[(4-methylphenyl)methylsulfanyl]-6-phenoxypyrimidine

C20H20N2OS — CID 46033452

IUPAC4-ethyl-2-[(4-methylphenyl)methylsulfanyl]-6-phenoxypyrimidine
SMILESCCc1cc(Oc2ccccc2)nc(SCc2ccc(C)cc2)n1
InChIInChI=1S/C20H20N2OS/c1-3-17-13-19(23-18-7-5-4-6-8-18)22-20(21-17)24-14-16-11-9-15(2)10-12-16/h4-13H,3,14H2,1-2H3
InChIKeyQQRCSGDZFPLIBO-UHFFFAOYSA-N
MW336.46 g/mol
LogP5.43
Rot. Bonds6

About 4-ethyl-2-[(4-methylphenyl)methylsulfanyl]-6-phenoxypyrimidine

4-ethyl-2-[(4-methylphenyl)methylsulfanyl]-6-phenoxypyrimidine (PubChem CID 46033452) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is 4-ethyl-2-[(4-methylphenyl)methylsulfanyl]-6-phenoxypyrimidine.

Molecular Properties

Compound Name4-ethyl-2-[(4-methylphenyl)methylsulfanyl]-6-phenoxypyrimidine
PubChem CID46033452
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name4-ethyl-2-[(4-methylphenyl)methylsulfanyl]-6-phenoxypyrimidine
SMILESCCc1cc(Oc2ccccc2)nc(SCc2ccc(C)cc2)n1
InChIInChI=1S/C20H20N2OS/c1-3-17-13-19(23-18-7-5-4-6-8-18)22-20(21-17)24-14-16-11-9-15(2)10-12-16/h4-13H,3,14H2,1-2H3
InChIKeyQQRCSGDZFPLIBO-UHFFFAOYSA-N
XLogP5.43
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.46
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(4-methylphenyl)methylsulfanyl]-6-phenoxypyrimidine?
The IUPAC name of 4-ethyl-2-[(4-methylphenyl)methylsulfanyl]-6-phenoxypyrimidine (CID 46033452) is 4-ethyl-2-[(4-methylphenyl)methylsulfanyl]-6-phenoxypyrimidine.
What is the SMILES notation for 4-ethyl-2-[(4-methylphenyl)methylsulfanyl]-6-phenoxypyrimidine?
The canonical SMILES for 4-ethyl-2-[(4-methylphenyl)methylsulfanyl]-6-phenoxypyrimidine is CCc1cc(Oc2ccccc2)nc(SCc2ccc(C)cc2)n1.
What is the InChIKey of 4-ethyl-2-[(4-methylphenyl)methylsulfanyl]-6-phenoxypyrimidine?
The InChIKey is QQRCSGDZFPLIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-3-17-13-19(23-18-7-5-4-6-8-18)22-20(21-17)24-14-16-11-9-15(2)10-12-16/h4-13H,3,14H2,1-2H3.
What are the key properties of 4-ethyl-2-[(4-methylphenyl)methylsulfanyl]-6-phenoxypyrimidine?
4-ethyl-2-[(4-methylphenyl)methylsulfanyl]-6-phenoxypyrimidine has a molecular weight of 336.46 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(4-methylphenyl)methylsulfanyl]-6-phenoxypyrimidine is sourced from PubChem (CID 46033452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).