4-Chloro-2-[[(2,3-difluorophenyl)methyl]thio]-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]pyrimidine

HCID 86619863

Notes Reactions

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Basic information

Standard SMILES: CC1(C)OCC(Cc2cc(Cl)nc(SCc3cccc(F)c3F)n2)CO1
InChIKey: DOQJXNMTATYBBX-UHFFFAOYSA-N
Molecular formula: C18H19ClF2N2O2S
Average molar mass: 400.9 g/mol
Monoisotopic mass: 400.082383

Names & identifiers

Preferred name: 4-Chloro-2-[[(2,3-difluorophenyl)methyl]thio]-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]pyrimidine
IUPAC: 4-chloro-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]pyrimidine

Names & synonyms

SCHEMBL1487085DOQJXNMTATYBBX-UHFFFAOYSA-N4-chloro-2-[[(2,3-difluorophenyl)methyl]thio]-6-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]pyrimidine

Database identifiers

PubChem CID: 86619863

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 69.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 5
Heavy atoms: 26
Formal charge: 0
Complexity: 453

Related reactions

10 records

New reaction record

HRID 296792As productTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 815276As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 953145As productValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1024836As productuspto-grants-2014_05

HRID 1024837As reactantuspto-grants-2014_05

HRID 1175339As productuspto-grants-2010_11

HRID 1175340As reactantuspto-grants-2010_11

HRID 1958889As productuspto-grants-2013_04

Compound notes

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