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

HCID 22003993
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Basic information

Standard SMILES
N#Cc1c(OCC(F)(F)F)nc(NCCCO)nc1N1CCc2ccccc2CC1
InChIKey
LDQXTBAOOPRWHW-UHFFFAOYSA-N
Molecular formula
C20H22F3N5O2
Average molar mass
421.4 g/mol

Names & identifiers

Preferred name
2-(3-Hydroxypropylamino)-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile
IUPAC
2-(3-hydroxypropylamino)-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile

Names & synonyms

SCHEMBL6945718LDQXTBAOOPRWHW-UHFFFAOYSA-N2-(3-hydroxypropylamino)-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile

Database identifiers

PubChem CID
22003993

Properties

Computed structural properties

XLogP
4.3
Topological polar surface area
94.3 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
10
Rotatable bonds
7
Heavy atoms
30

Related reactions

1 records
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Compound notes

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