Basic information
- CAS
85445-03-0- Standard SMILES
CCC1(CC)C(=O)N=C(OC(C)C)NC1=O- InChIKey
GWBJKDRJBWUMFT-UHFFFAOYSA-N- Molecular formula
- C11H18N2O3
- Average molar mass
- 226.27 g/mol
- Monoisotopic mass
- 226.13174244
Overview
structure given in first source
Names & identifiers
- Preferred name
- 2-O-Isopropyl barbitone
- IUPAC
- 5,5-diethyl-2-propan-2-yloxy-1H-pyrimidine-4,6-dione
- English name
- 2-O-isopropyl barbitone
- Molecular formula
- C11H18N2O3
- Molecular weight
- 226.27
Names & synonyms
2-O-Isopropyl barbitone85445-03-0RefChem:910161BRN 50306385,5-Diethyl-2-isopropoxy-4,6(1H,5H)-pyrimidinedioneDiethyl-5,5' isopropyloxy-2 pyrimidinedione-4,6 [French]4,6(1H,5H)-Pyrimidinedione, 5,5-diethyl-2-(1-methylethoxy)-Diethyl-5,5' isopropyloxy-2 pyrimidinedione-4,64,6(1H,5H)-Pyrimidinedione, 5,5-diethyl-2-isopropoxy-DTXSID108765915,5-Diethyl-2-(1-methylethoxy)-4,6(1H,5H)-pyrimidinedione5,5-Diethyl-2-[(propan-2-yl)oxy]pyrimidine-4,6(1H,5H)-dione
Show more names
5,5-Diethyl-2-isopropoxypyrimidine-4,6(1H,5H)-dione5,5-Diethyl-2-(1-methylethoxy)pyrimidine-4,6(1H,5H)-dione
Database identifiers
- CAS
85445-03-0- PubChem CID
- 94692
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 67.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 330
Experimental & physicochemical properties
LogP1.44
Physicochemical properties
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- pka
- 7.47 · 7.47±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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