5-(1-Methylethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
Basic information
- CAS
7391-69-7- Standard SMILES
CC(C)C1C(=O)NC(=O)NC1=O- InChIKey
GFPIGNBQTXNNAG-UHFFFAOYSA-N- Molecular formula
- C7H10N2O3
- Average molar mass
- 170.17 g/mol
- Monoisotopic mass
- 170.06914219
Names & identifiers
- Preferred name
- 5-(1-Methylethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
- IUPAC
- 5-propan-2-yl-1,3-diazinane-2,4,6-trione
- English name
- 5-Isopropylbarbituric acid
- Molecular formula
- C7H10N2O3
- Molecular weight
- 170.17
Names & synonyms
5-Isopropylbarbituric acid7391-69-75-(1-methylethyl)-2,4,6(1h,3h,5h)-pyrimidinetrioneRefChem:1072346230-982-8Isopropylbarbituric acid2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylethyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione5-(propan-2-yl)-1,3-diazinane-2,4,6-trione5-Isopropylhexahydropyrimidine-2,4,6-trione5-isopropyl barbituric acid5-isopropylpyrimidine-2,4,6(1h,3h,5h)-trione
Show more names
5-ISOPROPYLBARBITURIC3-ISOPROPYLBARBITURIC ACID5-isopropylpyrimidine-2,4,6-triol1-propan-2-yl-1,3-diazinane-2,4,6-trione5-Isopropyl-2,4,6(1H,3H,5H)-pyrimidinetrione
Barbituric acid, 5-isopropyl-EINECS 230-982-85-IsopropylbarbituricacidSCHEMBL642543DTXSID60878949NSC66909MFCD00051832NSC 66909
Database identifiers
- CAS
7391-69-7- PubChem CID
- 81874
- DTXSID
DTXSID60878949- EC Number
- 230-982-8
- Nikkaji
- J27.888B
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 75.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 227
Experimental & physicochemical properties
LogP-0.02
Physicochemical properties
- Melting point
- 213 · 213-216°C
- Boiling point
- 299.79 °C · 299.79°C (rough estimate)
- Density
- 1.3173 · 1.3173 (rough estimate)
- refractive index
- 1.488 · 1.4880 (estimate)
- pka
- 1 · pK1:4.907(＋1) (25°C)
- Water Solubility
- 5.925 g/L · 5.925g/L(20 ºC)
- BRN
- 149805 · 149805
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H318
- Precautionary statements
- 264 b-P270-P280-P305+P351+P338-P310-P330-P403-P501c · P264b-P270-P280-P305+P351+P338-P310-P330-P403-P501c
- Hazard Codes
- Xn
- Risk Statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 22-24/25
- Hazard statements
- H302-H318
- Precautionary statements
- P264b-P270-P280-P305+P351+P338-P310-P330-P403-P501c
Related reactions
2 records
Compound notes
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