4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine

C21H21ClN2OS — CID 46033447

IUPAC4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine
SMILESCCc1cc(Oc2ccc(Cl)c(C)c2)nc(SCc2ccc(C)cc2)n1
InChIInChI=1S/C21H21ClN2OS/c1-4-17-12-20(25-18-9-10-19(22)15(3)11-18)24-21(23-17)26-13-16-7-5-14(2)6-8-16/h5-12H,4,13H2,1-3H3
InChIKeyYSPQGWXUFBHWSX-UHFFFAOYSA-N
MW384.93 g/mol
LogP6.39
Rot. Bonds6

About 4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine

4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine (PubChem CID 46033447) has the molecular formula C21H21ClN2OS and a molecular weight of 384.93 g/mol. Its IUPAC name is 4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine
PubChem CID46033447
Molecular FormulaC21H21ClN2OS
Molecular Weight384.93 g/mol
Exact Mass384.11
IUPAC Name4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine
SMILESCCc1cc(Oc2ccc(Cl)c(C)c2)nc(SCc2ccc(C)cc2)n1
InChIInChI=1S/C21H21ClN2OS/c1-4-17-12-20(25-18-9-10-19(22)15(3)11-18)24-21(23-17)26-13-16-7-5-14(2)6-8-16/h5-12H,4,13H2,1-3H3
InChIKeyYSPQGWXUFBHWSX-UHFFFAOYSA-N
XLogP6.39
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.93
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine
CID 46033410
4-(3,5-dimethylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine
CID 42846045
4-ethyl-2-[(4-methylphenyl)methylsulfanyl]-6-phenoxypyrimidine
CID 46033452
2-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine
CID 46033519
4-(2,4-dimethylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine
CID 42846047
2-[(3,5-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-methylphenoxy)pyrimidine
CID 46033669
2-[(3,5-difluorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-ethylpyrimidine
CID 46033666
2-benzylsulfanyl-4-(3,5-dimethylphenoxy)-6-ethylpyrimidine
CID 46033420
4-(3,4-dimethylphenoxy)-6-ethyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine
CID 42846053
2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(3-fluorophenoxy)pyrimidine
CID 46033499
5-[(4-chloro-3-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 7878885
4-(3-chlorophenoxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-ethylpyrimidine
CID 46033665

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine?
The IUPAC name of 4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine (CID 46033447) is 4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine?
The canonical SMILES for 4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine is CCc1cc(Oc2ccc(Cl)c(C)c2)nc(SCc2ccc(C)cc2)n1.
What is the InChIKey of 4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine?
The InChIKey is YSPQGWXUFBHWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2OS/c1-4-17-12-20(25-18-9-10-19(22)15(3)11-18)24-21(23-17)26-13-16-7-5-14(2)6-8-16/h5-12H,4,13H2,1-3H3.
What are the key properties of 4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine?
4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine has a molecular weight of 384.93 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 46033447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).