4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile

C20H14F3N3OS2 — CID 69220685

IUPAC4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
SMILESCSc1ccc(-n2c(-c3ccccc3C(F)(F)F)nc(SC)c(C#N)c2=O)cc1
InChIInChI=1S/C20H14F3N3OS2/c1-28-13-9-7-12(8-10-13)26-17(25-18(29-2)15(11-24)19(26)27)14-5-3-4-6-16(14)20(21,22)23/h3-10H,1-2H3
InChIKeyWXZGIAXTZZPDES-UHFFFAOYSA-N
MW433.48 g/mol
LogP5.23
Rot. Bonds4

About 4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile

4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile (PubChem CID 69220685) has the molecular formula C20H14F3N3OS2 and a molecular weight of 433.48 g/mol. Its IUPAC name is 4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
PubChem CID69220685
Molecular FormulaC20H14F3N3OS2
Molecular Weight433.48 g/mol
Exact Mass433.05
IUPAC Name4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
SMILESCSc1ccc(-n2c(-c3ccccc3C(F)(F)F)nc(SC)c(C#N)c2=O)cc1
InChIInChI=1S/C20H14F3N3OS2/c1-28-13-9-7-12(8-10-13)26-17(25-18(29-2)15(11-24)19(26)27)14-5-3-4-6-16(14)20(21,22)23/h3-10H,1-2H3
InChIKeyWXZGIAXTZZPDES-UHFFFAOYSA-N
XLogP5.23
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.48
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile (CID 69220685) is 4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile is CSc1ccc(-n2c(-c3ccccc3C(F)(F)F)nc(SC)c(C#N)c2=O)cc1.
What is the InChIKey of 4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is WXZGIAXTZZPDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3OS2/c1-28-13-9-7-12(8-10-13)26-17(25-18(29-2)15(11-24)19(26)27)14-5-3-4-6-16(14)20(21,22)23/h3-10H,1-2H3.
What are the key properties of 4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile?
4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 433.48 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 69220685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).