[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-butoxybenzoate
Basic information
- CAS
565427-89-6- Standard SMILES
CCCCOc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1- InChIKey
XYPXBYOHTXJNNE-UHFFFAOYSA-N- Molecular formula
- C19H23N3O6
- Average molar mass
- 389.4 g/mol
- Monoisotopic mass
- 389.15868546
Names & identifiers
- Preferred name
- [2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-butoxybenzoate
- IUPAC
- [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-butoxybenzoate
Names & synonyms
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-butoxybenzoateMLS002252782CHEMBL1728521DTXSID101324999HMS3061E14AKOS002490209565427-89-6SMR001315118AB00724520-01Z190270332-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2-oxoethyl 4-butoxybenzoate
Database identifiers
- CAS
565427-89-6- PubChem CID
- 2116307
- DTXSID
DTXSID101324999- ChEMBL
CHEMBL1728521
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 667
Experimental & physicochemical properties
Solubility4.4 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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