Basic information
- CAS
99248-32-5- Standard SMILES
CN(C)Cc1ccc(CSCCNc2ncc(Cc3ccc[nH]c3=O)c(=O)[nH]2)o1- InChIKey
ZZHPEHZVLGBGAK-UHFFFAOYSA-N- Molecular formula
- C20H25N5O3S
- Average molar mass
- 415.5 g/mol
- Monoisotopic mass
- 415.16781085
Overview
See also: Donetidine (annotation moved to).
Names & identifiers
- Preferred name
- 2-({2-[({5-[(Dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}amino)-5-[(2-oxo-1,2-dihydropyridin-3-yl)methyl]pyrimidin-4(1H)-one
- IUPAC
- 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[(2-oxo-1H-pyridin-3-yl)methyl]-1H-pyrimidin-6-one
- English name
- Donetidine
- Molecular formula
- C20H25N5O3S
- Molecular weight
- 415.51
Names & synonyms
SCHEMBL534284DTXSID80912819NS001267182-({2-[({5-[(Dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}amino)-5-[(2-oxo-1,2-dihydropyridin-3-yl)methyl]pyrimidin-4(1H)-one2-({2-[({5-[(Dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}imino)-5-[(2-hydroxypyridin-3-yl)methyl]-1,2-dihydropyrimidin-4-olSKF-93574Donetidine2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidin-6-one5-[(1,2-Dihydro-2-oxopyridi-4-yl)methyl]-2-[[2-[[5-(dimethylaminomethyl)furan-2-ylmethyl]thio]ethyl]amino]-4(1H)-pyrimidinone4(3H)-Pyrimidinone, 5-[(1,2-dihydro-2-oxo-4-pyridinyl)methyl]-2-[[2-[[[5-[(dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]amino]-
Database identifiers
- CAS
99248-32-5- PubChem CID
- 57484
- DTXSID
DTXSID80912819
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 744
Physicochemical properties
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 9.25 · 9.25±0.50(Predicted)
- FDA UNII
- 9730 RXS4H · E9730RXS4H
Chemistry & industry
Applications
UsesAntagonist (to histamine H2receptors). .
Suppliers5 total
北京博奥森生物技术有限公司400-901-9800 18611424007 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
上海阿摩尔生物科技有限公司13370042665 18916960931 · [email protected]
Additional notes
DefinitionChEBI: Donetidine is a pyrimidone.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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