2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine

C24H28N2OS — CID 46033519

IUPAC2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine
SMILESCCc1cc(Oc2ccc(C)cc2)nc(SCc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C24H28N2OS/c1-6-20-15-22(27-21-13-7-17(2)8-14-21)26-23(25-20)28-16-18-9-11-19(12-10-18)24(3,4)5/h7-15H,6,16H2,1-5H3
InChIKeyXFAUIGFSQURXLZ-UHFFFAOYSA-N
MW392.57 g/mol
LogP6.73
Rot. Bonds6

About 2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine

2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine (PubChem CID 46033519) has the molecular formula C24H28N2OS and a molecular weight of 392.57 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine
PubChem CID46033519
Molecular FormulaC24H28N2OS
Molecular Weight392.57 g/mol
Exact Mass392.19
IUPAC Name2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine
SMILESCCc1cc(Oc2ccc(C)cc2)nc(SCc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C24H28N2OS/c1-6-20-15-22(27-21-13-7-17(2)8-14-21)26-23(25-20)28-16-18-9-11-19(12-10-18)24(3,4)5/h7-15H,6,16H2,1-5H3
InChIKeyXFAUIGFSQURXLZ-UHFFFAOYSA-N
XLogP6.73
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.57
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-2-[(4-methylphenyl)methylsulfanyl]-6-phenoxypyrimidine
CID 46033452
4-(3,5-dimethylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine
CID 42846045
2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-nitrophenoxy)pyrimidine
CID 46033524
2-[(3,5-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine
CID 46033669
4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine
CID 46033447
2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(2-fluorophenoxy)pyrimidine
CID 46033520
4-(2,4-dimethylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine
CID 42846047
2-benzylsulfanyl-4-(3,5-dimethylphenoxy)-6-ethylpyrimidine
CID 46033420
4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine
CID 46033410
2-[(3,5-difluorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-ethylpyrimidine
CID 46033666
2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine
CID 46033500
4-(2,4-dimethylphenoxy)-6-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidine
CID 46033611

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine?
The IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine (CID 46033519) is 2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine?
The canonical SMILES for 2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine is CCc1cc(Oc2ccc(C)cc2)nc(SCc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine?
The InChIKey is XFAUIGFSQURXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2OS/c1-6-20-15-22(27-21-13-7-17(2)8-14-21)26-23(25-20)28-16-18-9-11-19(12-10-18)24(3,4)5/h7-15H,6,16H2,1-5H3.
What are the key properties of 2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine?
2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine has a molecular weight of 392.57 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine is sourced from PubChem (CID 46033519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).