1-cyclohexyl-2-imino-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carbonitrile
Basic information
- CAS
618078-24-3- Standard SMILES
N#Cc1cc2c(=O)n3ccccc3nc2n(C2CCCCC2)c1=N- InChIKey
YPZZKWRZDDBYCG-UHFFFAOYSA-N- Molecular formula
- C18H17N5O
- Average molar mass
- 319.4 g/mol
- Monoisotopic mass
- 319.14331018
Names & identifiers
- Preferred name
- 1-cyclohexyl-2-imino-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carbonitrile
- IUPAC
- 7-cyclohexyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
- English name
- 7-Cyclohexyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
- Molecular formula
- C18H17N5O
- Molecular weight
- 319.36
Names & synonyms
1-cyclohexyl-2-imino-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carbonitrile1-cyclohexyl-2-imino-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carbonitrileSTK814671AKOS000528778ST101681UNM000000670601AF-399/41399824Z577845437-cyclohexyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0(3),]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile2H-Dipyrido[1,2-a:2',3'-d]pyrimidine-3-carbonitrile, 1-cyclohexyl-1,5-dihydro-2-imino-5-oxo-7-Cyclohexyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
Database identifiers
- CAS
618078-24-3- PubChem CID
- 706455
- EC Number
- 139-397-1
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 83.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 827
Physicochemical properties
- Boiling point
- 446.8 · 446.8±55.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- pka
- 6.69 · 6.69±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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