[2-(2-bromoanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate
Basic information
- CAS
485377-89-7- Standard SMILES
Nc1c(C(=O)OCC(=O)Nc2ccccc2Br)[nH]c(=O)[nH]c1=O- InChIKey
ZBOWCYMRXOWVRT-UHFFFAOYSA-N- Molecular formula
- C13H11BrN4O5
- Average molar mass
- 383.15 g/mol
- Monoisotopic mass
- 381.99128
Names & identifiers
- Preferred name
- [2-(2-bromoanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate
- IUPAC
- [2-(2-bromoanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate
Names & synonyms
[2-(2-bromoanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylateMLS002158504CHEMBL2135005DTXSID601332068AKOS034637207485377-89-7SMR001240974SR-01000064127SR-01000064127-1Z859298142-(2-Bromoanilino)-2-oxoethyl 5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
Database identifiers
- CAS
485377-89-7- PubChem CID
- 2554041
- DTXSID
DTXSID601332068- ChEMBL
CHEMBL2135005
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 140 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 577
Experimental & physicochemical properties
Solubility25.6 [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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