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

C19H14ClF3N2OS — CID 46033819

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-(trifluoromethyl)pyrimidine
SMILESCc1ccc(Oc2cc(C(F)(F)F)nc(SCc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C19H14ClF3N2OS/c1-12-5-7-15(8-6-12)26-17-10-16(19(21,22)23)24-18(25-17)27-11-13-3-2-4-14(20)9-13/h2-10H,11H2,1H3
InChIKeyZPHOGQHSYCEPBH-UHFFFAOYSA-N
MW410.85 g/mol
LogP6.54
Rot. Bonds5

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

2-[(3-chlorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-(trifluoromethyl)pyrimidine (PubChem CID 46033819) has the molecular formula C19H14ClF3N2OS and a molecular weight of 410.85 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-(trifluoromethyl)pyrimidine
PubChem CID46033819
Molecular FormulaC19H14ClF3N2OS
Molecular Weight410.85 g/mol
Exact Mass410.05
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-(trifluoromethyl)pyrimidine
SMILESCc1ccc(Oc2cc(C(F)(F)F)nc(SCc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C19H14ClF3N2OS/c1-12-5-7-15(8-6-12)26-17-10-16(19(21,22)23)24-18(25-17)27-11-13-3-2-4-14(20)9-13/h2-10H,11H2,1H3
InChIKeyZPHOGQHSYCEPBH-UHFFFAOYSA-N
XLogP6.54
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.85
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-(trifluoromethyl)pyrimidine (CID 46033819) is 2-[(3-chlorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-(trifluoromethyl)pyrimidine is Cc1ccc(Oc2cc(C(F)(F)F)nc(SCc3cccc(Cl)c3)n2)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-(trifluoromethyl)pyrimidine?
The InChIKey is ZPHOGQHSYCEPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2OS/c1-12-5-7-15(8-6-12)26-17-10-16(19(21,22)23)24-18(25-17)27-11-13-3-2-4-14(20)9-13/h2-10H,11H2,1H3.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-(trifluoromethyl)pyrimidine?
2-[(3-chlorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-(trifluoromethyl)pyrimidine has a molecular weight of 410.85 g/mol, XLogP of 6.54, 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-(4-methylphenoxy)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 46033819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).