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

C21H19F3N2OS — CID 46034103

IUPAC4-(2,3-dimethylphenoxy)-6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
SMILESCc1cc(Oc2cccc(C)c2C)nc(SCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H19F3N2OS/c1-13-6-4-9-18(15(13)3)27-19-10-14(2)25-20(26-19)28-12-16-7-5-8-17(11-16)21(22,23)24/h4-11H,12H2,1-3H3
InChIKeySCINSCLXWKTHEX-UHFFFAOYSA-N
MW404.46 g/mol
LogP6.51
Rot. Bonds5

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

4-(2,3-dimethylphenoxy)-6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine (PubChem CID 46034103) has the molecular formula C21H19F3N2OS and a molecular weight of 404.46 g/mol. Its IUPAC name is 4-(2,3-dimethylphenoxy)-6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4-(2,3-dimethylphenoxy)-6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
PubChem CID46034103
Molecular FormulaC21H19F3N2OS
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Name4-(2,3-dimethylphenoxy)-6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
SMILESCc1cc(Oc2cccc(C)c2C)nc(SCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H19F3N2OS/c1-13-6-4-9-18(15(13)3)27-19-10-14(2)25-20(26-19)28-12-16-7-5-8-17(11-16)21(22,23)24/h4-11H,12H2,1-3H3
InChIKeySCINSCLXWKTHEX-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

Analyze 4-(2,3-dimethylphenoxy)-6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-6-phenoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 46034104
4-propan-2-yl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 46033346
4-ethyl-6-(3-propan-2-ylphenoxy)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 46033636
4-methyl-6-(3-methylphenoxy)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine
CID 46033960
4-(2,4-difluorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
CID 46033850
2-chloro-4-(2,3-dimethylphenoxy)-6-methylpyrimidine
CID 62477434
2-N,4-N-di(propan-2-yl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,5-triazine-2,4-diamine
CID 110191630
4-methyl-6-(2-methylphenoxy)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine
CID 46154781
2-benzylsulfanyl-4-(2-methylphenoxy)-6-phenylpyrimidine
CID 46033135
4-(2-chlorophenoxy)-2-[(3-chlorophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
CID 46033809
2-[(3-chlorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-(trifluoromethyl)pyrimidine
CID 46033817
4-(2-chlorophenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
CID 46033773

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenoxy)-6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine?
The IUPAC name of 4-(2,3-dimethylphenoxy)-6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine (CID 46034103) is 4-(2,3-dimethylphenoxy)-6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine.
What is the SMILES notation for 4-(2,3-dimethylphenoxy)-6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine?
The canonical SMILES for 4-(2,3-dimethylphenoxy)-6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine is Cc1cc(Oc2cccc(C)c2C)nc(SCc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-(2,3-dimethylphenoxy)-6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine?
The InChIKey is SCINSCLXWKTHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2OS/c1-13-6-4-9-18(15(13)3)27-19-10-14(2)25-20(26-19)28-12-16-7-5-8-17(11-16)21(22,23)24/h4-11H,12H2,1-3H3.
What are the key properties of 4-(2,3-dimethylphenoxy)-6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine?
4-(2,3-dimethylphenoxy)-6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]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-(2,3-dimethylphenoxy)-6-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine is sourced from PubChem (CID 46034103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).