4-(3,5-dimethylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine

C22H24N2OS — CID 42846045

IUPAC4-(3,5-dimethylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine
SMILESCCc1cc(Oc2cc(C)cc(C)c2)nc(SCc2ccc(C)cc2)n1
InChIInChI=1S/C22H24N2OS/c1-5-19-13-21(25-20-11-16(3)10-17(4)12-20)24-22(23-19)26-14-18-8-6-15(2)7-9-18/h6-13H,5,14H2,1-4H3
InChIKeyBMKBJNBKDDIDDG-UHFFFAOYSA-N
MW364.51 g/mol
LogP6.05
Rot. Bonds6

About 4-(3,5-dimethylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine

4-(3,5-dimethylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine (PubChem CID 42846045) has the molecular formula C22H24N2OS and a molecular weight of 364.51 g/mol. Its IUPAC name is 4-(3,5-dimethylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4-(3,5-dimethylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine
PubChem CID42846045
Molecular FormulaC22H24N2OS
Molecular Weight364.51 g/mol
Exact Mass364.16
IUPAC Name4-(3,5-dimethylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine
SMILESCCc1cc(Oc2cc(C)cc(C)c2)nc(SCc2ccc(C)cc2)n1
InChIInChI=1S/C22H24N2OS/c1-5-19-13-21(25-20-11-16(3)10-17(4)12-20)24-22(23-19)26-14-18-8-6-15(2)7-9-18/h6-13H,5,14H2,1-4H3
InChIKeyBMKBJNBKDDIDDG-UHFFFAOYSA-N
XLogP6.05
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.51
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine?
The IUPAC name of 4-(3,5-dimethylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine (CID 42846045) is 4-(3,5-dimethylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 4-(3,5-dimethylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine?
The canonical SMILES for 4-(3,5-dimethylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine is CCc1cc(Oc2cc(C)cc(C)c2)nc(SCc2ccc(C)cc2)n1.
What is the InChIKey of 4-(3,5-dimethylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine?
The InChIKey is BMKBJNBKDDIDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2OS/c1-5-19-13-21(25-20-11-16(3)10-17(4)12-20)24-22(23-19)26-14-18-8-6-15(2)7-9-18/h6-13H,5,14H2,1-4H3.
What are the key properties of 4-(3,5-dimethylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine?
4-(3,5-dimethylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine has a molecular weight of 364.51 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenoxy)-6-ethyl-2-[(4-methylphenyl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 42846045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).