4,6-Dihydroxy-2-oxo-5-(1-phenylethyl)-2,5-dihydropyrimidin-5-yl 2-methylpropanoate
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Basic information
- CAS
37431-39-3- Standard SMILES
CC(C)C(=O)OC1(C(C)c2ccccc2)C(=O)NC(=O)NC1=O- InChIKey
IOBTZSDTPDLZMK-UHFFFAOYSA-N- Molecular formula
- C16H18N2O5
- Average molar mass
- 318.32 g/mol
- Monoisotopic mass
- 318.12157168
Names & identifiers
- Preferred name
- 4,6-Dihydroxy-2-oxo-5-(1-phenylethyl)-2,5-dihydropyrimidin-5-yl 2-methylpropanoate
- IUPAC
- [2,4,6-trioxo-5-(1-phenylethyl)-1,3-diazinan-5-yl] 2-methylpropanoate
- English name
- 5-Isobutyryloxy-5-(α-methylbenzyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
- Molecular formula
- C16H18N2O5
- Molecular weight
- 318.32
Names & synonyms
37431-39-3DTXSID309585204,6-Dihydroxy-2-oxo-5-(1-phenylethyl)-2,5-dihydropyrimidin-5-yl 2-methylpropanoateRefChem:1069500DTXCID5013864245-Isobutyryloxy-5-(1-phenylethyl)barbituric acidBRN 0763643Barbituric acid, 5-isobutyryloxy-5-(1-phenethyl)-NSC197091Propanoic acid, 2-methyl-, hexahydro-2,4,6-trioxo-5-(1-phenylethyl)-5-pyrimidinyl esterNSC 197091NSC-197091
Show more names
5-Isobutyryloxy-5-(α-methylbenzyl)barbituric acid5-isobutyryloxy-5-(1-phenyl-ethyl)-pyrimidine-2,4,6-trione5-Isobutyryloxy-5-(α-methylbenzyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
Propanoic acid, hexahydro-2,4,6-trioxo-5-(1-phenylethyl)-5-pyrimidinyl ester
Database identifiers
- CAS
37431-39-3- PubChem CID
- 216562
- DTXSID
DTXSID30958520- Nikkaji
- J105.681F
Properties
Computed structural propertiesFilling in
- XLogP
- 2
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 503
Physicochemical properties
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 6.39 · 6.39±0.10(Predicted)
Related reactions
0 records
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Compound notes
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