4-[2-Hydroxy-1,1-dimethyl-3-(4-pyrimidinyl)propoxy]benzonitrile

HCID 19895686

Notes Reactions

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Basic information

Standard SMILES: CC(C)(Oc1ccc(C#N)cc1)C(O)Cc1ccncn1
InChIKey: RZSXIJHJVALXOL-UHFFFAOYSA-N
Molecular formula: C16H17N3O2
Average molar mass: 283.32 g/mol

Names & identifiers

Preferred name: 4-[2-Hydroxy-1,1-dimethyl-3-(4-pyrimidinyl)propoxy]benzonitrile
IUPAC: 4-(3-hydroxy-2-methyl-4-pyrimidin-4-ylbutan-2-yl)oxybenzonitrile

Names & synonyms

SCHEMBL9524792RZSXIJHJVALXOL-UHFFFAOYSA-N4-[2-hydroxy-1,1-dimethyl-3-(4-pyrimidinyl)propoxy]benzonitrile4-[2-hydroxy-1,1-dimethyl-3-(4pyrimidinyl)propoxy]benzonitrile

Database identifiers

PubChem CID: 19895686

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 79 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 21
Formal charge: 0
Complexity: 369

Related reactions

8 records

New reaction record

HRID 144484As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 302216As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 892584As productuspto-grants-1992_06

HRID 892585As reactantuspto-grants-1992_06

HRID 1073953As productuspto-grants-1990_11

HRID 1073954As reactantuspto-grants-1990_11

HRID 1555880As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 2327171As productTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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