4'-{[4-Butyl-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl]methyl}biphenyl-2-carbonitrile

HCID 57464944

Notes Reactions

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Basic information

Standard SMILES: CCCCc1nc(C)n(CC2Cc3ccccc3O2)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIKey: QEDZODYUHHXWRW-UHFFFAOYSA-N
Molecular formula: C32H31N3O2
Average molar mass: 489.6 g/mol

Names & identifiers

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

Names & synonyms

SCHEMBL1888322QEDZODYUHHXWRW-UHFFFAOYSA-N4'-{[4-butyl-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl]methyl}biphenyl-2-carbonitrile

Database identifiers

PubChem CID: 57464944

Properties

Computed structural properties

XLogP: 6.2
Topological polar surface area: 65.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 8
Heavy atoms: 37
Formal charge: 0
Complexity: 922

Related reactions

5 records

New reaction record

HRID 115061As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 1673899As productuspto-grants-2011_08

HRID 1673900As reactantuspto-grants-2011_08

HRID 1718570As productuspto-grants-2010_09

HRID 1718571As reactantuspto-grants-2010_09

Compound notes

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