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

C24H25F3N2OS — CID 46033346

IUPAC4-propan-2-yl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
SMILESCC(C)c1cccc(Oc2cc(C(C)C)nc(SCc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C24H25F3N2OS/c1-15(2)18-8-6-10-20(12-18)30-22-13-21(16(3)4)28-23(29-22)31-14-17-7-5-9-19(11-17)24(25,26)27/h5-13,15-16H,14H2,1-4H3
InChIKeyUJJIESMUZDACEB-UHFFFAOYSA-N
MW446.54 g/mol
LogP7.83
Rot. Bonds7

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

4-propan-2-yl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine (PubChem CID 46033346) has the molecular formula C24H25F3N2OS and a molecular weight of 446.54 g/mol. Its IUPAC name is 4-propan-2-yl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4-propan-2-yl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
PubChem CID46033346
Molecular FormulaC24H25F3N2OS
Molecular Weight446.54 g/mol
Exact Mass446.16
IUPAC Name4-propan-2-yl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
SMILESCC(C)c1cccc(Oc2cc(C(C)C)nc(SCc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C24H25F3N2OS/c1-15(2)18-8-6-10-20(12-18)30-22-13-21(16(3)4)28-23(29-22)31-14-17-7-5-9-19(11-17)24(25,26)27/h5-13,15-16H,14H2,1-4H3
InChIKeyUJJIESMUZDACEB-UHFFFAOYSA-N
XLogP7.83
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 46033636
4-methyl-6-phenoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 46034104
4-(3-chlorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 46033291
4-(3,4-dimethylphenoxy)-6-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 42845971
2-benzylsulfanyl-4-(3-methylphenoxy)-6-propan-2-ylpyrimidine
CID 46033210
4-ethyl-2-[(3-methoxyphenyl)methylsulfanyl]-6-(3-propan-2-ylphenoxy)pyrimidine
CID 46033610
4-(4-chlorophenoxy)-2-[(3-chlorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 42845997
3-[[4-(3-methoxyphenoxy)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 46033362
4-(2,3-dimethylphenoxy)-6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 46034103
2-N,4-N-di(propan-2-yl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,5-triazine-2,4-diamine
CID 110191630
2-benzylsulfanyl-4-(2-fluorophenoxy)-6-propan-2-ylpyrimidine
CID 46033216
4-(4-chlorophenoxy)-2-[(4-fluorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 46033183

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine?
The IUPAC name of 4-propan-2-yl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine (CID 46033346) is 4-propan-2-yl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine.
What is the SMILES notation for 4-propan-2-yl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine?
The canonical SMILES for 4-propan-2-yl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine is CC(C)c1cccc(Oc2cc(C(C)C)nc(SCc3cccc(C(F)(F)F)c3)n2)c1.
What is the InChIKey of 4-propan-2-yl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine?
The InChIKey is UJJIESMUZDACEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2OS/c1-15(2)18-8-6-10-20(12-18)30-22-13-21(16(3)4)28-23(29-22)31-14-17-7-5-9-19(11-17)24(25,26)27/h5-13,15-16H,14H2,1-4H3.
What are the key properties of 4-propan-2-yl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine?
4-propan-2-yl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine has a molecular weight of 446.54 g/mol, XLogP of 7.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine is sourced from PubChem (CID 46033346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).