4-(3,4-dichlorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-methylsulfanylpyrimidine

C18H10Cl2F4N2OS — CID 15477725

IUPAC4-(3,4-dichlorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-methylsulfanylpyrimidine
SMILESCSc1cc(-c2ccc(Cl)c(Cl)c2)nc(Oc2ccc(F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C18H10Cl2F4N2OS/c1-28-16-8-15(9-2-4-12(19)13(20)6-9)25-17(26-16)27-10-3-5-14(21)11(7-10)18(22,23)24/h2-8H,1H3
InChIKeyYSXAHCPJHLAANW-UHFFFAOYSA-N
MW449.26 g/mol
LogP7.12
Rot. Bonds4

About 4-(3,4-dichlorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-methylsulfanylpyrimidine

4-(3,4-dichlorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-methylsulfanylpyrimidine (PubChem CID 15477725) has the molecular formula C18H10Cl2F4N2OS and a molecular weight of 449.26 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-methylsulfanylpyrimidine
PubChem CID15477725
Molecular FormulaC18H10Cl2F4N2OS
Molecular Weight449.26 g/mol
Exact Mass447.98
IUPAC Name4-(3,4-dichlorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-methylsulfanylpyrimidine
SMILESCSc1cc(-c2ccc(Cl)c(Cl)c2)nc(Oc2ccc(F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C18H10Cl2F4N2OS/c1-28-16-8-15(9-2-4-12(19)13(20)6-9)25-17(26-16)27-10-3-5-14(21)11(7-10)18(22,23)24/h2-8H,1H3
InChIKeyYSXAHCPJHLAANW-UHFFFAOYSA-N
XLogP7.12
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.26
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-methylsulfanylpyrimidine?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-methylsulfanylpyrimidine (CID 15477725) is 4-(3,4-dichlorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-methylsulfanylpyrimidine.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-methylsulfanylpyrimidine?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-methylsulfanylpyrimidine is CSc1cc(-c2ccc(Cl)c(Cl)c2)nc(Oc2ccc(F)c(C(F)(F)F)c2)n1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-methylsulfanylpyrimidine?
The InChIKey is YSXAHCPJHLAANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2F4N2OS/c1-28-16-8-15(9-2-4-12(19)13(20)6-9)25-17(26-16)27-10-3-5-14(21)11(7-10)18(22,23)24/h2-8H,1H3.
What are the key properties of 4-(3,4-dichlorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-methylsulfanylpyrimidine?
4-(3,4-dichlorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-methylsulfanylpyrimidine has a molecular weight of 449.26 g/mol, XLogP of 7.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-methylsulfanylpyrimidine is sourced from PubChem (CID 15477725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).