4-ethyl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine

C23H23F3N2OS — CID 46033636

IUPAC4-ethyl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
SMILESCCc1cc(Oc2cccc(C(C)C)c2)nc(SCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C23H23F3N2OS/c1-4-19-13-21(29-20-10-6-8-17(12-20)15(2)3)28-22(27-19)30-14-16-7-5-9-18(11-16)23(24,25)26/h5-13,15H,4,14H2,1-3H3
InChIKeyQWGRLEPBNMMGCZ-UHFFFAOYSA-N
MW432.51 g/mol
LogP7.27
Rot. Bonds7

About 4-ethyl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine

4-ethyl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine (PubChem CID 46033636) has the molecular formula C23H23F3N2OS and a molecular weight of 432.51 g/mol. Its IUPAC name is 4-ethyl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4-ethyl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
PubChem CID46033636
Molecular FormulaC23H23F3N2OS
Molecular Weight432.51 g/mol
Exact Mass432.15
IUPAC Name4-ethyl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
SMILESCCc1cc(Oc2cccc(C(C)C)c2)nc(SCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C23H23F3N2OS/c1-4-19-13-21(29-20-10-6-8-17(12-20)15(2)3)28-22(27-19)30-14-16-7-5-9-18(11-16)23(24,25)26/h5-13,15H,4,14H2,1-3H3
InChIKeyQWGRLEPBNMMGCZ-UHFFFAOYSA-N
XLogP7.27
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-propan-2-yl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 46033346
4-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-(3-propan-2-ylphenoxy)pyrimidine
CID 46033610
4-methyl-6-phenoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 46034104
2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(3-fluorophenoxy)pyrimidine
CID 46033499
2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine
CID 46033500
4-(3-chlorophenoxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-ethylpyrimidine
CID 46033665
2-[(2,6-difluorophenyl)methylsulfanyl]-4-ethyl-6-(4-propan-2-ylphenoxy)pyrimidine
CID 42846064
4-ethyl-2-[(3-nitrophenyl)methylsulfanyl]-6-phenoxypyrimidine
CID 46033628
4-(2,3-dimethylphenoxy)-6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 46034103
2-benzylsulfanyl-4-(3,5-dimethylphenoxy)-6-ethylpyrimidine
CID 46033420
4-ethyl-2-[(4-methylphenyl)methylsulfanyl]-6-phenoxypyrimidine
CID 46033452
2-N,4-N-di(propan-2-yl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,5-triazine-2,4-diamine
CID 110191630

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine?
The IUPAC name of 4-ethyl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine (CID 46033636) is 4-ethyl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine.
What is the SMILES notation for 4-ethyl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine?
The canonical SMILES for 4-ethyl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine is CCc1cc(Oc2cccc(C(C)C)c2)nc(SCc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-ethyl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine?
The InChIKey is QWGRLEPBNMMGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2OS/c1-4-19-13-21(29-20-10-6-8-17(12-20)15(2)3)28-22(27-19)30-14-16-7-5-9-18(11-16)23(24,25)26/h5-13,15H,4,14H2,1-3H3.
What are the key properties of 4-ethyl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine?
4-ethyl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine has a molecular weight of 432.51 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine is sourced from PubChem (CID 46033636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).