5-isocyano-6-methylsulfanyl-3-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-one

C20H14F3N3OS2 — CID 59120433

IUPAC5-isocyano-6-methylsulfanyl-3-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
SMILES[C-]#[N+]c1c(SC)nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(SC)cc2)c1=O
InChIInChI=1S/C20H14F3N3OS2/c1-24-16-18(29-3)25-17(12-4-6-13(7-5-12)20(21,22)23)26(19(16)27)14-8-10-15(28-2)11-9-14/h4-11H,2-3H3
InChIKeyUUUDKIMCEMAZNT-UHFFFAOYSA-N
MW433.48 g/mol
LogP5.91
Rot. Bonds4

About 5-isocyano-6-methylsulfanyl-3-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-one

5-isocyano-6-methylsulfanyl-3-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-one (PubChem CID 59120433) has the molecular formula C20H14F3N3OS2 and a molecular weight of 433.48 g/mol. Its IUPAC name is 5-isocyano-6-methylsulfanyl-3-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-isocyano-6-methylsulfanyl-3-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
PubChem CID59120433
Molecular FormulaC20H14F3N3OS2
Molecular Weight433.48 g/mol
Exact Mass433.05
IUPAC Name5-isocyano-6-methylsulfanyl-3-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
SMILES[C-]#[N+]c1c(SC)nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(SC)cc2)c1=O
InChIInChI=1S/C20H14F3N3OS2/c1-24-16-18(29-3)25-17(12-4-6-13(7-5-12)20(21,22)23)26(19(16)27)14-8-10-15(28-2)11-9-14/h4-11H,2-3H3
InChIKeyUUUDKIMCEMAZNT-UHFFFAOYSA-N
XLogP5.91
TPSA39.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.48
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-isocyano-6-methylsulfanyl-3-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-one?
The IUPAC name of 5-isocyano-6-methylsulfanyl-3-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-one (CID 59120433) is 5-isocyano-6-methylsulfanyl-3-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-one.
What is the SMILES notation for 5-isocyano-6-methylsulfanyl-3-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-one?
The canonical SMILES for 5-isocyano-6-methylsulfanyl-3-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-one is [C-]#[N+]c1c(SC)nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(SC)cc2)c1=O.
What is the InChIKey of 5-isocyano-6-methylsulfanyl-3-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-one?
The InChIKey is UUUDKIMCEMAZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3OS2/c1-24-16-18(29-3)25-17(12-4-6-13(7-5-12)20(21,22)23)26(19(16)27)14-8-10-15(28-2)11-9-14/h4-11H,2-3H3.
What are the key properties of 5-isocyano-6-methylsulfanyl-3-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-one?
5-isocyano-6-methylsulfanyl-3-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-one has a molecular weight of 433.48 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-6-methylsulfanyl-3-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-one is sourced from PubChem (CID 59120433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).