Basic information
- CAS
300587-56-8- Standard SMILES
CCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccccc2)n(C)c1=O- InChIKey
XAVMBLRGYQPRLW-UHFFFAOYSA-N- Molecular formula
- C23H31N5O2
- Average molar mass
- 409.5 g/mol
- Monoisotopic mass
- 409.24777525
Names & identifiers
- Preferred name
- 1-methyl-3-octyl-9-phenyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
- IUPAC
- 1-methyl-3-octyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
Names & synonyms
300587-56-81-methyl-3-octyl-9-phenyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione1-methyl-3-octyl-9-phenyl-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purine-2,4-dione1-methyl-3-octyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dioneSTK526940AKOS001372978ST51071691AG-690/10760047F3024-0012Z2390850521-ME-3-OCTYL-9-PHENYL-6,7,8,9-TETRAHYDROPYRIMIDO(2,1-F)PURINE-2,4(1H,3H)-DIONE1-methyl-3-octyl-9-phenyl-1,3,5-trihydro-6H,7H,8H-1,3-diazaperhydroino[1,2-h]p urine-2,4-dione
Database identifiers
- CAS
300587-56-8- PubChem CID
- 5111650
- EC Number
- 168-512-8
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 61.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 608
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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