1-(4-Methoxyphenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
Basic information
- CAS
75837-81-9- Standard SMILES
COc1ccc(-n2cc(C#N)c(=O)[nH]c2=O)cc1- InChIKey
IUHGJPXHOBKFCM-UHFFFAOYSA-N- Molecular formula
- C12H9N3O3
- Average molar mass
- 243.22 g/mol
- Monoisotopic mass
- 243.06439116
Names & identifiers
- Preferred name
- 1-(4-Methoxyphenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
- IUPAC
- 1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
- English name
- 1-(4-Methoxyphenyl)-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile
- Molecular formula
- C12H9N3O3
- Molecular weight
- 243.22
Names & synonyms
75837-81-91-(4-Methoxyphenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile1-(4-Methoxyphenyl)-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrileMFCD00172921Oprea1_683284MLS000695131CHEMBL1347182SCHEMBL11237396DTXSID00345963HMS1665L08HMS2660I15
Show more names
1-(4-Methoxyphenyl)-2,4-dixo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile5-Pyrimidinecarbonitrile, 1,2,3,4-tetrahydro-1-(4-methoxyphenyl)-2,4-dioxo-
SBB099700AKOS005069423CCG-238452SB60276SMR000333563DB-055992CS-035786111E-956
Database identifiers
- CAS
75837-81-9- PubChem CID
- 608339
- DTXSID
DTXSID00345963- ChEMBL
CHEMBL1347182
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 82.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 441
Physicochemical properties
- Melting point
- 315 · 315-318°C
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 7.22 · 7.22±0.10(Predicted)
- HazardClass
- IRRITANT
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
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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