Basic information
- CAS
799769-03-2- Standard SMILES
Cc1cccn2c(=O)c(C=C(C#N)C(N)=O)c(N3CCN(c4ccccc4)CC3)nc12- InChIKey
VLUBMMCLXXQURW-UHFFFAOYSA-N- Molecular formula
- C23H22N6O2
- Average molar mass
- 414.5 g/mol
Names & identifiers
- Preferred name
- 2-Cyano-3-[9-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
- IUPAC
- 2-cyano-3-[9-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
- English name
- (2E)-2-cyano-3-[9-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)-4H-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
- Molecular formula
- C23H22N6O2
- Molecular weight
- 414.46
Names & synonyms
2-Propenamide, 2-cyano-3-[9-methyl-4-oxo-2-(4-phenyl-1-piperazinyl)-4H-pyrido[1,2-a]pyrimidin-3-yl]-(2E)-2-cyano-3-[9-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)-4H-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
Database identifiers
- CAS
799769-03-2
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 979
Physicochemical properties
- Boiling point
- 577.388 · 577.388±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.325 · 1.325±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.154 · 12.154±0.50(predicted)
Chemistry & industry
Suppliers1 total
济南思考化学有限公司0531-0000 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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