2,4(1H,3H)-Pyrimidinedione, 1-((2-hydroxyethoxy)methyl)-5-methyl-6-(phenylethynyl)-
Basic information
- CAS
125056-87-3- Standard SMILES
Cc1c(C#Cc2ccccc2)n(COCCO)c(=O)[nH]c1=O- InChIKey
ILALPBPUIYQOBN-UHFFFAOYSA-N- Molecular formula
- C16H16N2O4
- Average molar mass
- 300.31 g/mol
- Monoisotopic mass
- 300.111007
Names & identifiers
- Preferred name
- 2,4(1H,3H)-Pyrimidinedione, 1-((2-hydroxyethoxy)methyl)-5-methyl-6-(phenylethynyl)-
- IUPAC
- 1-(2-hydroxyethoxymethyl)-5-methyl-6-(2-phenylethynyl)pyrimidine-2,4-dione
Names & synonyms
125056-87-31(OHEtOMe)-6(PhEthynyl)T2,4(1H,3H)-Pyrimidinedione, 1-((2-hydroxyethoxy)methyl)-5-methyl-6-(phenylethynyl)-1-((2-Hydroxyethoxy)methyl)-6-(2-phenylethynyl)thymine1-[(2-Hydroxyethoxy)methyl]-6-(2-phenylethynyl)thymine2,4(1H,3H)-Pyrimidinedione, 1-[(2-hydroxyethoxy)methyl]-5-methyl-6-(phenylethynyl)-1-(2-hydroxyethoxymethyl)-5-methyl-6-(2-phenylethynyl)pyrimidine-2,4-dioneCHEMBL118352SCHEMBL9357419DTXSID101546091-[(2-Hydroxyethoxy)methyl]-5-methyl-6-(phenylethynyl)pyrimidine-2,4(1H,3H)-dione
Database identifiers
- CAS
125056-87-3- PubChem CID
- 452912
- DTXSID
DTXSID10154609- ChEMBL
CHEMBL118352- Nikkaji
- J362.142A
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 78.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 535
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Compound notes
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