3-(2-Aminopyrimidin-4-yl)-1-(4-chlorophenyl)-1,4-dihydropyridazin-4-one
Basic information
- CAS
690211-52-0- Standard SMILES
Nc1nccc(-c2nn(-c3ccc(Cl)cc3)ccc2=O)n1- InChIKey
IIVBBUPFLIWRBT-UHFFFAOYSA-N- Molecular formula
- C14H10ClN5O
- Average molar mass
- 299.71 g/mol
- Monoisotopic mass
- 299.0573877
Names & identifiers
- Preferred name
- 3-(2-Aminopyrimidin-4-yl)-1-(4-chlorophenyl)-1,4-dihydropyridazin-4-one
- IUPAC
- 3-(2-aminopyrimidin-4-yl)-1-(4-chlorophenyl)pyridazin-4-one
- English name
- 3-(2-Amino-4-pyrimidinyl)-1-(4-chlorophenyl)-4(1H)-pyridazinone
- Molecular formula
- C14H10ClN5O
- Molecular weight
- 299.72
Names & synonyms
3-(2-aminopyrimidin-4-yl)-1-(4-chlorophenyl)-1,4-dihydropyridazin-4-one690211-52-03-(2-aminopyrimidin-4-yl)-1-(4-chlorophenyl)pyridazin-4-one3-(2-Aminopyrimidin-4-yl)-1-(4-chlorophenyl)pyridazin-4(1H)-oneMaybridge4_001273Oprea1_352005MLS000830864CHEMBL1310344DTXSID701327965HMS1524J19HMS2783L18AKOS015992660
Show more names
4(1H)-Pyridazinone, 3-(2-amino-4-pyrimidinyl)-1-(4-chlorophenyl)-
IDI1_031855SMR0004582853Z-0228BRD-K65204365-001-01-23-(2-amino-4-pyrimidinyl)-1-(4-chlorophenyl)-4(1H)-pyridazinone
Database identifiers
- CAS
690211-52-0- PubChem CID
- 2811354
- DTXSID
DTXSID701327965- ChEMBL
CHEMBL1310344
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 84.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 458
Experimental & physicochemical properties
Solubility0.6 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 561.2 · 561.2±60.0 °C(Predicted)
- Density
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- pka
- 3.36 · 3.36±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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