4,6-dichloro-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine

C12H7Cl2F3N2S — CID 63612998

IUPAC4,6-dichloro-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine
SMILESCc1c(Cl)nc(-c2ccc(SC(F)(F)F)cc2)nc1Cl
InChIInChI=1S/C12H7Cl2F3N2S/c1-6-9(13)18-11(19-10(6)14)7-2-4-8(5-3-7)20-12(15,16)17/h2-5H,1H3
InChIKeyWBLRTFJEGWGGNR-UHFFFAOYSA-N
MW339.17 g/mol
LogP5.37
Rot. Bonds2

About 4,6-dichloro-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine

4,6-dichloro-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine (PubChem CID 63612998) has the molecular formula C12H7Cl2F3N2S and a molecular weight of 339.17 g/mol. Its IUPAC name is 4,6-dichloro-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine.

Molecular Properties

Compound Name4,6-dichloro-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine
PubChem CID63612998
Molecular FormulaC12H7Cl2F3N2S
Molecular Weight339.17 g/mol
Exact Mass337.97
IUPAC Name4,6-dichloro-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine
SMILESCc1c(Cl)nc(-c2ccc(SC(F)(F)F)cc2)nc1Cl
InChIInChI=1S/C12H7Cl2F3N2S/c1-6-9(13)18-11(19-10(6)14)7-2-4-8(5-3-7)20-12(15,16)17/h2-5H,1H3
InChIKeyWBLRTFJEGWGGNR-UHFFFAOYSA-N
XLogP5.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.17
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine?
The IUPAC name of 4,6-dichloro-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine (CID 63612998) is 4,6-dichloro-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine.
What is the SMILES notation for 4,6-dichloro-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine?
The canonical SMILES for 4,6-dichloro-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine is Cc1c(Cl)nc(-c2ccc(SC(F)(F)F)cc2)nc1Cl.
What is the InChIKey of 4,6-dichloro-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine?
The InChIKey is WBLRTFJEGWGGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2F3N2S/c1-6-9(13)18-11(19-10(6)14)7-2-4-8(5-3-7)20-12(15,16)17/h2-5H,1H3.
What are the key properties of 4,6-dichloro-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine?
4,6-dichloro-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine has a molecular weight of 339.17 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine is sourced from PubChem (CID 63612998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).