4'-{[1-(1H-1,2,3-benzotriazol-1-ylmethyl)-4-butyl-2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl]methyl}biphenyl-2-carbonitrile

HCID 57460438

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: CCCCc1nc(C)n(Cn2nnc3ccccc32)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIKey: KXPOBYDQFPSFDN-UHFFFAOYSA-N
Molecular formula: C30H28N6O
Average molar mass: 488.6 g/mol

Names & identifiers

Preferred name: 4'-{[1-(1H-1,2,3-benzotriazol-1-ylmethyl)-4-butyl-2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl]methyl}biphenyl-2-carbonitrile
IUPAC: 2-[4-[[1-(benzotriazol-1-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile

Names & synonyms

SCHEMBL1895326KXPOBYDQFPSFDN-UHFFFAOYSA-N4'-{[1-(1H-1,2,3-benzotriazol-1-ylmethyl)-4-butyl-2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl]methyl}biphenyl-2-carbonitrile

Database identifiers

PubChem CID: 57460438

Properties

Computed structural properties

XLogP: 5.4
Topological polar surface area: 87.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 8
Heavy atoms: 37
Formal charge: 0
Complexity: 926

Related reactions

5 records

New reaction record

HRID 290937As productTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 1673872As productuspto-grants-2011_08

HRID 1673873As reactantuspto-grants-2011_08

HRID 1718543As productuspto-grants-2010_09

HRID 1718544As reactantuspto-grants-2010_09

Compound notes

Loading…