1,3-Dicyclohexyl-2,4,6(1H,3H,5H)-pyrimidinetrione
Basic information
- CAS
35824-91-0- Standard SMILES
O=C1CC(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1- InChIKey
PRZQJMWBZWAUKW-UHFFFAOYSA-N- Molecular formula
- C16H24N2O3
- Average molar mass
- 292.37 g/mol
- Monoisotopic mass
- 292.17869263
Names & identifiers
- Preferred name
- 1,3-Dicyclohexyl-2,4,6(1H,3H,5H)-pyrimidinetrione
- IUPAC
- 1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione
- English name
- 1,3-Dicyclohexylbarbituric acid
- Molecular formula
- C16H24N2O3
- Molecular weight
- 292.37
Names & synonyms
35824-91-01,3-dicyclohexyl-2,4,6(1H,3H,5H)-pyrimidinetrioneRefChem:10528181,3-Dicyclohexylbarbituric acid1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione1,3-dicyclohexylpyrimidine-2,4,6(1H,3H,5H)-trioneMFCD01216967N,N'-Dicyclohexylbarbituric AcidBRN 0893954BARBITURIC ACID, 1,3-DICYCLOHEXYL-1,3-dicyclohexylhexahydropyrimidine-2,4,6-trione5-24-09-00094 (Beilstein Handbook Reference)
Show more names
INT- IDaprodustat Impurity 111,3-dicyclohexyl-barbituricaci1,3-DicyclohexylbarbituricAcid>1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dicyclohexyl-
SCHEMBL3422430CHEMBL1766835DTXSID30957235AKOS005228461AS-60573DA-30276SY053752CS-0451621
Database identifiers
- CAS
35824-91-0- PubChem CID
- 37273
- DTXSID
DTXSID30957235- ChEMBL
CHEMBL1766835- Nikkaji
- J501.933H
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 57.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 399
Physicochemical properties
- Melting point
- 203 °C · 203 °C
- Boiling point
- 413.8 · 413.8±28.0 °C(Predicted)
- Density
- 1.226 · 1.226±0.06 g/cm3(Predicted)
- pka
- 6.09 · 6.09±0.40(Predicted)
- InChI
- InChI=1S/C16H24N2O3/c19-14-11-15(20)18(13-9-5-2-6-10-13)16(21)17(14)12-7-3-1-4-8-12/h12-13H,1-11H2
- InChIKey
- PRZQJMWBZWAUKW-UHFFFAOYSA-N
- SMILES
- C1(=O)N(C2CCCCC2)C(=O)CC(=O)N1C1CCCCC1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
- RTECS
- 3472000 · CQ3472000
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
- rtecs
- CQ3472000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
Chemistry & industry
Applications
UsesN,N''-Dicyclohexylbarbituric Acid is an intermediate in the synthesis of Daprodustat (D193368), which is a novel HIF (Hypoxia inducible factor)-prolyl hydroxylase inhibitor.
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Related reactions
3 records
Compound notes
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