4(1H)-Pyrimidinone, 2-((2-(((3-bromo-2-pyridinyl)methyl)thio)ethyl)amino)-5-(2-pyridinylmethyl)-, trihydrobromide
Basic information
- CAS
64107-57-9- Standard SMILES
Br.Br.Br.O=c1[nH]c(NCCSCc2ncccc2Br)ncc1Cc1ccccn1- InChIKey
SDTBFMITSFWSSR-UHFFFAOYSA-N- Molecular formula
- C18H21Br4N5OS
- Average molar mass
- 675.1 g/mol
- Monoisotopic mass
- 670.82003
Names & identifiers
- Preferred name
- 4(1H)-Pyrimidinone, 2-((2-(((3-bromo-2-pyridinyl)methyl)thio)ethyl)amino)-5-(2-pyridinylmethyl)-, trihydrobromide
- IUPAC
- 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethylamino]-5-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one;trihydrobromide
Names & synonyms
4(1H)-Pyrimidinone, 2-((2-(((3-bromo-2-pyridinyl)methyl)thio)ethyl)amino)-5-(2-pyridinylmethyl)-, trihydrobromide64107-57-9DTXSID70214314RefChem:283561DTXCID70136805SCHEMBL11427534SDTBFMITSFWSSR-UHFFFAOYSA-N2-[(2-{[(3-Bromopyridin-2-yl)methyl]sulfanyl}ethyl)amino]-5-[(pyridin-2-yl)methyl]pyrimidin-4(3H)-one--hydrogen bromide (1/3)2-[2-(3-Bromo-2-pyridylmethylthio)-ethylamino]-5-(2-pyridylmethyl)-4-pyrimidone trihydrobromide
Database identifiers
- CAS
64107-57-9- PubChem CID
- 3048909
- DTXSID
DTXSID70214314
Properties
Computed structural properties
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 542
Related reactions
2 records
Compound notes
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