Basic information
- CAS
121264-02-6- Standard SMILES
COc1ccccc1N1CCN(CCNc2nc(C)c(C(C)=O)c(C)n2)CC1.Cl.Cl.Cl- InChIKey
GZYRDLQDXVNZIO-UHFFFAOYSA-N- Molecular formula
- C21H32Cl3N5O2
- Average molar mass
- 492.9 g/mol
- Monoisotopic mass
- 491.162158
Overview
structure given in first source
Names & identifiers
- Preferred name
- Shi 437
- IUPAC
- 1-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylamino]-4,6-dimethylpyrimidin-5-yl]ethanone;trihydrochloride
- English name
- SHI 437
- Molecular formula
- C21H32Cl3N5O2
- Molecular weight
- 492.87008
Names & synonyms
121264-02-6Shi 437Shi-437KVX80E0D8JRefChem:182729SHI437UNII-KVX80E0D8J1-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylamino]-4,6-dimethylpyrimidin-5-yl]ethanone trihydrochlorideSCHEMBL5849269DTXSID609237461-(2-((2-(4-(2-METHOXYPHENYL)-1-PIPERAZINYL)ETHYL)AMINO)-4,6-DIMETHYL-5-PYRIMIDINYL)ETHANONE TRIHYDROCHLORIDE1-[2-({2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl}imino)-4,6-dimethyl-1,2-dihydropyrimidin-5-yl]ethan-1-one--hydrogen chloride (1/3)
Show more names
ETHANONE, 1-(2-((2-(4-(2-METHOXYPHENYL)-1-PIPERAZINYL)ETHYL)AMINO)-4,6-DIMETHYL-5-PYRIMIDINYL)-, HYDROCHLORIDE (1:3)Ethanone, 1-(2-((2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)amino)-4,6-dimethyl-5-pyrimidinyl)-, trihydrochloride
Database identifiers
- CAS
121264-02-6- PubChem CID
- 129405
- DTXSID
Properties
Computed structural properties
- Topological polar surface area
- 70.6 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 485
Physicochemical properties
- FDA UNII
- 80 E0D8J · KVX80E0D8J
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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