2-(3-Phenoxypropoxy)-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile

HCID 22003878

Substructure search Find similar structures

Basic information

Standard SMILES: N#Cc1c(OCC(F)(F)F)nc(OCCCOc2ccccc2)nc1N1CCc2ccccc2CC1
InChIKey: GSLUZGWRMCNRRZ-UHFFFAOYSA-N
Molecular formula: C26H25F3N4O3
Average molar mass: 498.5 g/mol

Names & identifiers

Preferred name: 2-(3-Phenoxypropoxy)-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile
IUPAC: 2-(3-phenoxypropoxy)-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile

Names & synonyms

SCHEMBL6953043GSLUZGWRMCNRRZ-UHFFFAOYSA-N2-(3-phenoxypropoxy)-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile

Database identifiers

PubChem CID: 22003878

Properties

Computed structural properties

XLogP: 6.1
Topological polar surface area: 80.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 10
Rotatable bonds: 9
Heavy atoms: 36
Formal charge: 0
Complexity: 696

Related reactions

12 records

New reaction record

HRID 89382As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 103773As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 112983As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 192993As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 198594As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 202015As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 688097As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 814026As reactantTest data from https://doi.org/10.1039/C8SC04228D

Linked notes

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