3-(Benzenesulfonyl)-2-imino-1-(2-oxolanylmethyl)-5-dipyrido[1,2-d:3',4'-f]pyrimidinone
Basic information
- CAS
578750-41-1- Standard SMILES
N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1CC1CCCO1- InChIKey
YOBPVVQQTXGMLH-UHFFFAOYSA-N- Molecular formula
- C22H20N4O4S
- Average molar mass
- 436.5 g/mol
- Monoisotopic mass
- 436.12052631
Overview
3-(benzenesulfonyl)-2-imino-1-(2-oxolanylmethyl)-5-dipyrido[1,2-d:3',4'-f]pyrimidinone is a pyridopyrimidine.
Names & identifiers
- Preferred name
- 3-(Benzenesulfonyl)-2-imino-1-(2-oxolanylmethyl)-5-dipyrido[1,2-d:3',4'-f]pyrimidinone
- IUPAC
- 5-(benzenesulfonyl)-6-imino-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
- English name
- 2-imino-3-(phenylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1,2-dihydro-5H-dipyrido[1,2-a:2,3-d]pyrimidin-5-one
- Molecular formula
- C22H20N4O4S
- Molecular weight
- 436.48
Names & synonyms
578750-41-12-Imino-3-(phenylsulfonyl)-1-((tetrahydrofuran-2-yl)methyl)-1H-dipyrido[1,2-a:2',3'-d]pyrimidin-5(2H)-one3-(benzenesulfonyl)-2-imino-1-(2-oxolanylmethyl)-5-dipyrido[1,2-d:3',4'-f]pyrimidinoneSMR0000136622-imino-3-(phenylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1,2-dihydro-5H-dipyrido[1,2-a:2,3-d]pyrimidin-5-one5-(benzenesulfonyl)-6-imino-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one3-Benzenesulfonyl-2-imino-1-(tetrahydro-furan-2-ylmethyl)-1,2-dihydro-1,9,10a-triaza-anthracen-10-oneOprea1_704257MLS000033897MLS002538258CHEMBL1525029CHEBI:115021
Show more names
5H-Dipyrido[1,2-a:2',3'-d]pyrimidin-5-one, 1,2-dihydro-2-imino-3-(phenylsulfonyl)-1-[(tetrahydro-2-furanyl)methyl]-
HMS2325O16NSC811862STK703647AKOS000527113AKOS016055210NSC-811862ST50075531AF-399/41899912
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 1,070
Physicochemical properties
- Boiling point
- 613.3 · 613.3±65.0 °C(Predicted)
- Density
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- pka
- 6.23 · 6.23±0.40(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H315-H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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)
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 CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Additional notes
DefinitionChEBI: 3-(benzenesulfonyl)-2-imino-1-(2-oxolanylmethyl)-5-dipyrido[1,2-d:3',4'-f]pyrimidinone is a pyridopyrimidine.
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Related reactions
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Compound notes
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