Barbituric acid, 5-(2-hydroxypropyl)-5-(1-methylbutyl)-, 5-(p-nitrobenzoate)
Basic information
- CAS
33837-41-1- Standard SMILES
CCCC(C)N1C(=O)NC(=O)C(CCC)(c2cc([N+](=O)[O-])ccc2C(=O)O)C1=O- InChIKey
TWOYWYFCPVKMAT-UHFFFAOYSA-N- Molecular formula
- C19H23N3O7
- Average molar mass
- 405.4 g/mol
- Monoisotopic mass
- 405.15360008
Names & identifiers
- Preferred name
- Barbituric acid, 5-(2-hydroxypropyl)-5-(1-methylbutyl)-, 5-(p-nitrobenzoate)
- IUPAC
- 4-nitro-2-(2,4,6-trioxo-1-pentan-2-yl-5-propyl-1,3-diazinan-5-yl)benzoic acid
Names & synonyms
BRN 07259455-(2-Hydroxypropyl)-5-(1-methylbutyl)barbituric acid 5-(p-nitrobenzoate)33837-41-15-25-03-00288 (Beilstein Handbook Reference)Barbituric acid, 5-(2-hydroxypropyl)-5-(1-methylbutyl)-, 5-(p-nitrobenzoate)RefChem:320690DTXSID209554222-[4-Hydroxy-2,6-dioxo-1-(pentan-2-yl)-5-propyl-1,2,5,6-tetrahydropyrimidin-5-yl]-4-nitrobenzoic acid
Database identifiers
- CAS
33837-41-1- PubChem CID
- 214699
- DTXSID
DTXSID20955422
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 150 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 704
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Compound notes
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