2-Methylthio-5-(3,4-methylenedioxybenzyl)pyrimid-4-one

HCID 12945157

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: CSc1ncc(Cc2ccc3c(c2)OCO3)c(=O)[nH]1
InChIKey: TVLWBMFWHQWENK-UHFFFAOYSA-N
Molecular formula: C13H12N2O3S
Average molar mass: 276.31 g/mol

Names & identifiers

Preferred name: 2-Methylthio-5-(3,4-methylenedioxybenzyl)pyrimid-4-one
IUPAC: 5-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one

Names & synonyms

SCHEMBL10654841TVLWBMFWHQWENK-UHFFFAOYSA-N2-methylthio-5-(3,4-methylenedioxybenzyl)pyrimid-4-one5-(3,4-methylenedioxybenzyl)-2-methylthio-4-pyrimidone

Database identifiers

PubChem CID: 12945157

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 85.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 19
Formal charge: 0
Complexity: 436

Related reactions

3 records

New reaction record

HRID 170934As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 464357As reactantuspto-grants-1985_10

HRID 485661As reactantuspto-grants-1985_08

Compound notes

Loading…