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Nifekalant Hydrochloride

Nifekalant Hydrochloride

Synopsis, Chemistry

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Also known as: 130656-51-8, Nifekalant, Nifekalant hcl, Ms 551, Ms-551, 130636-43-0

Molecular Formula

C₁₉H₂₈ClN₅O₅

Molecular Weight

441.9 g/mol

InChI Key

YPVGGQKNWAKOPX-UHFFFAOYSA-N

FDA UNII

TPP5R0MDQS

1 2D Structure

Nifekalant Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-[2-[2-hydroxyethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride

2.1.2 InChI

InChI=1S/C19H27N5O5.ClH/c1-21-17(14-18(26)22(2)19(21)27)20-9-11-23(12-13-25)10-3-4-15-5-7-16(8-6-15)24(28)29;/h5-8,14,20,25H,3-4,9-13H2,1-2H3;1H

2.1.3 InChI Key

YPVGGQKNWAKOPX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C(=CC(=O)N(C1=O)C)NCCN(CCCC2=CC=C(C=C2)[N+](=O)[O-])CCO.Cl

2.2 Other Identifiers

2.2.1 UNII

TPP5R0MDQS

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1,3-dimethyl-6-((2-(n-(2-hydroxyethyl)-3-(4-nitrophenyl)propylamino)ethylamino)-2,4(1h),3h)-pyrimidinedione Hydrochloride

2. Ms 551

3. Ms-551

4. Nifekalant

2.3.2 Depositor-Supplied Synonyms

1. 130656-51-8

2. Nifekalant

3. Nifekalant Hcl

4. Ms 551

5. Ms-551

6. 130636-43-0

7. Tpp5r0mdqs

8. Shinbit

9. Dsstox_cid_26495

10. Dsstox_rid_81665

11. Dsstox_gsid_46495

12. 6-[2-[2-hydroxyethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride

13. Nifekalant Hydrochloride (jan)

14. Smr000466369

15. Cas-130636-43-0

16. Unii-tpp5r0mdqs

17. Ncgc00164637-01

18. Shinbit (tn)

19. 1,3-dimethyl-6-((2-(n-(2-hydroxyethyl)-3-(4-nitrophenyl)propylamino)ethylamino)-2,4(1h),3h)-pyrimidinedione Hcl

20. Mls000759497

21. Mls001401449

22. Mls006010783

23. Schembl243693

24. Chembl553090

25. Dtxsid7048374

26. Chebi:31909

27. Hy-b0772a

28. 2,4(1h,3h)-dione Hydrochloride

29. Bcp12511

30. Tox21_112254

31. Nifekalant Hydrochloride [mi]

32. Akos015900502

33. Tox21_112254_1

34. Ac-3499

35. Ccg-100897

36. Nc00147

37. Ncgc00164637-02

38. Nifekalant Hydrochloride [who-dd]

39. 2,4(1h,3h)-pyrimidinedione, 6-((2-((2-hydroxyethyl)(3-(4-nitrophenyl)propyl)amino)ethyl)amino)-1,3-dimethyl-, Monohydrochloride

40. Amino)ethylamino)-1,3-dimethylpyrimidine-

41. Nifekalant Hydrochloride, >=98% (hplc)

42. Db-041979

43. Cs-0014293

44. Ft-0631132

45. D01856

46. 656n518

47. A806121

48. 6-(2-((2-hydroxyethyl)(3-(4-nitrophenyl)propyl)

49. J-005843

50. Q27290131

51. Benzoic Acid,4-(2-aminoethyl)-,1,1-dimethylethyl Ester

52. 6-(2-((2-hydroxyethyl)(3-(4-nitrophenyl)propyl)amino)ethylamino)-1,3-dimethylpyrimidine-2,4(1h,3h)-dione Hydrochloride

53. 6-(2-(2-hydroxyethyl-(3-(4-nitrophenyl)propyl)amino)ethyl Amino)-1,3-dimethylpyrimidine-2,4-dione Hcl

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₈ClN₅O₅
Molecular Weight	441.9 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	10
Exact Mass	441.1778967 g/mol
Monoisotopic Mass	441.1778967 g/mol
Topological Polar Surface Area	122 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	613
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Anti-Arrhythmia Agents

Agents used for the treatment or prevention of cardiac arrhythmias. They may affect the polarization-repolarization phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibers. Anti-arrhythmia agents are often classed into four main groups according to their mechanism of action: sodium channel blockade, beta-adrenergic blockade, repolarization prolongation, or calcium channel blockade. (See all compounds classified as Anti-Arrhythmia Agents.)