2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide

HCID 993240

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Basic information

CAS: 6140-92-7
Standard SMILES: COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3cn(C)nc3C)n2)cc1OC
InChIKey: ILQYQDPPKAJAIK-UHFFFAOYSA-N
Molecular formula: C21H22F3N5O3S
Average molar mass: 481.5 g/mol
Monoisotopic mass: 481.13954524

Names & identifiers

Preferred name: 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide
IUPAC: 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide

Names & synonyms

6140-92-72-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]acetamide2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamideDTXSID30976961AKOS001674973ST50508562AP-906/42285472{[4-(3,4-Dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]ethanimidic acid2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]-N-[(1,3-dime thylpyrazol-4-yl)methyl]acetamide2-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]acetamide2-{[4-(3,4-Dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]ethanimidic acid

Database identifiers

CAS: 6140-92-7
PubChem CID: 993240
DTXSID: DTXSID30976961

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 116 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 10
Rotatable bonds: 8
Heavy atoms: 33
Formal charge: 0
Complexity: 647

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