Basic information
- CAS
606962-65-6- Standard SMILES
CCOCCCn1c(=N)c(S(=O)(=O)c2ccc(C)cc2)cc2c(=O)n3ccccc3nc21- InChIKey
UOKLDHZYTBBRNX-UHFFFAOYSA-N- Molecular formula
- C23H24N4O4S
- Average molar mass
- 452.5 g/mol
- Monoisotopic mass
- 452.15182643
Names & identifiers
- Preferred name
- 1-(3-Ethoxypropyl)-2-imino-3-((4-methylphenyl)sulfonyl)-1,2-dihydro-5H-dipyrido(1,2-A:2,3-D)pyrimidin-5-one
- IUPAC
- 7-(3-ethoxypropyl)-6-imino-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
Names & synonyms
606962-65-61-(3-ETHOXYPROPYL)-2-IMINO-3-[(4-METHYLPHENYL)SULFONYL]-1,2-DIHYDRO-5H-DIPYRIDO[1,2-A:2,3-D]PYRIMIDIN-5-ONE1-(3-Ethoxypropyl)-2-imino-3-((4-methylphenyl)sulfonyl)-1,2-dihydro-5H-dipyrido(1,2-A:2,3-D)pyrimidin-5-oneRefChem:423760637-633-21-(3-Ethoxypropyl)-2-imino-3-tosyl-1H-dipyrido[1,2-a:2',3'-d]pyrimidin-5(2H)-oneCHEMBL1361064HMS1802A15STK813909AKOS001654837NCGC00100769-01Z57783671
Show more names
1-(3-ethoxypropyl)-2-imino-3-(4-methylbenzene-1-sulfonyl)-1,2-dihydro-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-5-one1-(3-ethoxypropyl)-2-imino-3-[(4-methylphenyl)sulfonyl]-1,2-dihydro-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-5-one
Database identifiers
- CAS
606962-65-6- PubChem CID
- 3857922
- ChEMBL
CHEMBL1361064- EC Number
- 637-633-2
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 1,050
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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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