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

C21H19F3N2OS — CID 46033837

IUPAC4-(3,4-dimethylphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
SMILESCc1ccc(Oc2cc(C(F)(F)F)nc(SCc3ccccc3C)n2)cc1C
InChIInChI=1S/C21H19F3N2OS/c1-13-8-9-17(10-15(13)3)27-19-11-18(21(22,23)24)25-20(26-19)28-12-16-7-5-4-6-14(16)2/h4-11H,12H2,1-3H3
InChIKeyHBTJTDCHTWLOBK-UHFFFAOYSA-N
MW404.46 g/mol
LogP6.51
Rot. Bonds5

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

4-(3,4-dimethylphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine (PubChem CID 46033837) has the molecular formula C21H19F3N2OS and a molecular weight of 404.46 g/mol. Its IUPAC name is 4-(3,4-dimethylphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(3,4-dimethylphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
PubChem CID46033837
Molecular FormulaC21H19F3N2OS
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Name4-(3,4-dimethylphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
SMILESCc1ccc(Oc2cc(C(F)(F)F)nc(SCc3ccccc3C)n2)cc1C
InChIInChI=1S/C21H19F3N2OS/c1-13-8-9-17(10-15(13)3)27-19-11-18(21(22,23)24)25-20(26-19)28-12-16-7-5-4-6-14(16)2/h4-11H,12H2,1-3H3
InChIKeyHBTJTDCHTWLOBK-UHFFFAOYSA-N
XLogP6.51
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.46
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-methoxyphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
CID 46033825
4-(1,3-benzodioxol-5-yloxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
CID 46033830
4-(3,4-dimethylphenoxy)-6-ethyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine
CID 42846053
2-[(3-chlorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-(trifluoromethyl)pyrimidine
CID 46033817
2-[(3-chlorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-(trifluoromethyl)pyrimidine
CID 46033819
4-(2-chlorophenoxy)-2-[(2-fluorophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
CID 42846132
4-(3,4-dimethylphenoxy)-6-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 42845971
2-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine
CID 46033807
4-(2-chlorophenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
CID 46033773
2-[(3,5-difluorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-ethylpyrimidine
CID 46033666
2-[(2-methoxyphenyl)methylsulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
CID 133311621
1-[4-[6-tert-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone
CID 46033752

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(3,4-dimethylphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine (CID 46033837) is 4-(3,4-dimethylphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(3,4-dimethylphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(3,4-dimethylphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine is Cc1ccc(Oc2cc(C(F)(F)F)nc(SCc3ccccc3C)n2)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine?
The InChIKey is HBTJTDCHTWLOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2OS/c1-13-8-9-17(10-15(13)3)27-19-11-18(21(22,23)24)25-20(26-19)28-12-16-7-5-4-6-14(16)2/h4-11H,12H2,1-3H3.
What are the key properties of 4-(3,4-dimethylphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine?
4-(3,4-dimethylphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine has a molecular weight of 404.46 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 46033837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).