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

C20H16ClF3N2OS — CID 46033817

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-(trifluoromethyl)pyrimidine
SMILESCc1ccc(Oc2cc(C(F)(F)F)nc(SCc3cccc(Cl)c3)n2)cc1C
InChIInChI=1S/C20H16ClF3N2OS/c1-12-6-7-16(8-13(12)2)27-18-10-17(20(22,23)24)25-19(26-18)28-11-14-4-3-5-15(21)9-14/h3-10H,11H2,1-2H3
InChIKeyIQFVDHRXSSWZPI-UHFFFAOYSA-N
MW424.88 g/mol
LogP6.85
Rot. Bonds5

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

2-[(3-chlorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-(trifluoromethyl)pyrimidine (PubChem CID 46033817) has the molecular formula C20H16ClF3N2OS and a molecular weight of 424.88 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-(trifluoromethyl)pyrimidine
PubChem CID46033817
Molecular FormulaC20H16ClF3N2OS
Molecular Weight424.88 g/mol
Exact Mass424.06
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-(trifluoromethyl)pyrimidine
SMILESCc1ccc(Oc2cc(C(F)(F)F)nc(SCc3cccc(Cl)c3)n2)cc1C
InChIInChI=1S/C20H16ClF3N2OS/c1-12-6-7-16(8-13(12)2)27-18-10-17(20(22,23)24)25-19(26-18)28-11-14-4-3-5-15(21)9-14/h3-10H,11H2,1-2H3
InChIKeyIQFVDHRXSSWZPI-UHFFFAOYSA-N
XLogP6.85
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.88
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-(trifluoromethyl)pyrimidine
CID 46033819
4-(3,4-dimethylphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
CID 46033837
4-(2-chlorophenoxy)-2-[(3-chlorophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
CID 46033809
2-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenoxy)-6-(trifluoromethyl)pyrimidine
CID 46033807
2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(4-fluorophenoxy)pyrimidine
CID 46033500
2-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-6-(3-fluorophenoxy)pyrimidine
CID 46033499
4-(4-chlorophenoxy)-2-[(3-chlorophenyl)methylsulfanyl]-6-propan-2-ylpyrimidine
CID 42845997
4-(3-methoxyphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
CID 46033825
4-(3,4-dimethylphenoxy)-6-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidine
CID 42845971
4-(1,3-benzodioxol-5-yloxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
CID 46033830
4-(2-chlorophenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
CID 46033773
4-(2,4-difluorophenoxy)-2-[(3-fluorophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
CID 46033850

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-(trifluoromethyl)pyrimidine (CID 46033817) is 2-[(3-chlorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-(trifluoromethyl)pyrimidine is Cc1ccc(Oc2cc(C(F)(F)F)nc(SCc3cccc(Cl)c3)n2)cc1C.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-(trifluoromethyl)pyrimidine?
The InChIKey is IQFVDHRXSSWZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2OS/c1-12-6-7-16(8-13(12)2)27-18-10-17(20(22,23)24)25-19(26-18)28-11-14-4-3-5-15(21)9-14/h3-10H,11H2,1-2H3.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-(trifluoromethyl)pyrimidine?
2-[(3-chlorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-(trifluoromethyl)pyrimidine has a molecular weight of 424.88 g/mol, XLogP of 6.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 46033817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).