5-(3,6-dimethyl-2,4-dioxo-1-(3-trifluoromethylphenyl)-1,2,3,4-tetrahydropyrimidin-5-yl-4-(methylthio)-1H-pyrazol-1-yl)benzonitrile

HCID 86723910

Notes Reactions

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Basic information

Standard SMILES: CSc1cn(-c2cccc(C#N)c2)nc1-c1c(C)n(-c2cccc(C(F)(F)F)c2)c(=O)n(C)c1=O
InChIKey: NXBRYKYFNMDASU-UHFFFAOYSA-N
Molecular formula: C24H18F3N5O2S
Average molar mass: 497.5 g/mol

Names & identifiers

Preferred name: 5-(3,6-dimethyl-2,4-dioxo-1-(3-trifluoromethylphenyl)-1,2,3,4-tetrahydropyrimidin-5-yl-4-(methylthio)-1H-pyrazol-1-yl)benzonitrile
IUPAC: 3-[3-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-methylsulfanylpyrazol-1-yl]benzonitrile

Names & synonyms

NXBRYKYFNMDASU-UHFFFAOYSA-N5-(3,6-dimethyl-2,4-dioxo-1-(3-trifluoromethylphenyl)-1,2,3,4-tetrahydropyrimidin-5-yl-4-(methylthio)-1H-pyrazol-1-yl)benzonitrile

Database identifiers

PubChem CID: 86723910

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 108 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 4
Heavy atoms: 35
Formal charge: 0
Complexity: 932

Related reactions

3 records

New reaction record

HRID 576806As productuspto-grants-2015_05

HRID 576807As reactantuspto-grants-2015_05

HRID 576808As reactantuspto-grants-2015_05

Compound notes

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