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

C20H14F3N3OS2 — CID 89279204

IUPAC1-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
SMILESCSc1ccc(-n2c(-c3ccc(C(F)(F)F)cc3)nc(CS)c(C#N)c2=O)cc1
InChIInChI=1S/C20H14F3N3OS2/c1-29-15-8-6-14(7-9-15)26-18(25-17(11-28)16(10-24)19(26)27)12-2-4-13(5-3-12)20(21,22)23/h2-9,28H,11H2,1H3
InChIKeyWJKWPSMLIQQCMV-UHFFFAOYSA-N
MW433.48 g/mol
LogP4.94
Rot. Bonds4

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

1-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile (PubChem CID 89279204) has the molecular formula C20H14F3N3OS2 and a molecular weight of 433.48 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
PubChem CID89279204
Molecular FormulaC20H14F3N3OS2
Molecular Weight433.48 g/mol
Exact Mass433.05
IUPAC Name1-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
SMILESCSc1ccc(-n2c(-c3ccc(C(F)(F)F)cc3)nc(CS)c(C#N)c2=O)cc1
InChIInChI=1S/C20H14F3N3OS2/c1-29-15-8-6-14(7-9-15)26-18(25-17(11-28)16(10-24)19(26)27)12-2-4-13(5-3-12)20(21,22)23/h2-9,28H,11H2,1H3
InChIKeyWJKWPSMLIQQCMV-UHFFFAOYSA-N
XLogP4.94
TPSA58.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 1-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile (CID 89279204) is 1-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile is CSc1ccc(-n2c(-c3ccc(C(F)(F)F)cc3)nc(CS)c(C#N)c2=O)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is WJKWPSMLIQQCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3OS2/c1-29-15-8-6-14(7-9-15)26-18(25-17(11-28)16(10-24)19(26)27)12-2-4-13(5-3-12)20(21,22)23/h2-9,28H,11H2,1H3.
What are the key properties of 1-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile?
1-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 433.48 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-6-oxo-4-(sulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 89279204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).