Nimustine

Synopsis, Chemistry

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Also known as: 55661-38-6, Nimustine hcl, Acnu, Nidran, Nidran hydrochloride, Nimustine (hydrochloride)

Molecular Formula

C₉H₁₄Cl₂N₆O₂

Molecular Weight

309.15 g/mol

InChI Key

KPMKNHGAPDCYLP-UHFFFAOYSA-N

FDA UNII

DFR965WKBU

Antineoplastic agent especially effective against malignant brain tumors. The resistance which brain tumor cells acquire to the initial effectiveness of this drug can be partially overcome by the simultaneous use of membrane-modifying agents such as reserpine, calcium antagonists such as nicardipine or verapamil, or the calmodulin inhibitor, trifluoperazine. The drug has also been used in combination with other antineoplastic agents or with radiotherapy for the treatment of various neoplasms.

1 2D Structure

Nimustine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea;hydrochloride

2.1.2 InChI

InChI=1S/C9H13ClN6O2.ClH/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10;/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14);1H

2.1.3 InChI Key

KPMKNHGAPDCYLP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=NC=C(C(=N1)N)CNC(=O)N(CCCl)N=O.Cl

2.2 Other Identifiers

2.2.1 UNII

DFR965WKBU

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Acnu

2. Nimustine

3. Nsc 245382

2.3.2 Depositor-Supplied Synonyms

1. 55661-38-6

2. Nimustine Hcl

3. Acnu

4. Nidran

5. Nidran Hydrochloride

6. Nimustine (hydrochloride)

7. Nimustina Clorhidrato

8. Cs 439 Hcl

9. 52208-23-8

10. Nimustine Hydrochloride [jan]

11. Nsc-245,382

12. Dfr965wkbu

13. Chebi:7576

14. 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-1-(2-chloroethyl)-1-nitrosourea Hydrochloride

15. Nsc-245382

16. 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-1-(2-chloroethyl)-1-nitrosourea Hydrochloride

17. 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea Hydrochloride

18. Nimustine Hydrochloride (jan)

19. 1-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-3-(2-chloroethyl)-3-nitrosourea Hydrochloride

20. 3-((4-amino-2-methylpyrimidin-5-yl)methyl)-1-(2-chloroethyl)-1-nitrosourea Hydrochloride

21. Urea, N'-((4-amino-2-methyl-5-pyrimidinyl)methyl)-n-(2-chloroethyl)-n-nitroso-, Monohydrochloride (9ci)

22. Nimustina Clorhidrato [spanish]

23. Unii-dfr965wkbu

24. Cs-439

25. Nimustinehcl

26. 3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitroso-urea Hydrochloride

27. Mfcd01676942

28. Nidran (tn)

29. Pimustine Hydrochloride

30. Nimustine Hcl(acnu)

31. Nimustine Monohydrochloride

32. 1-(2-cloroetil)-1-nitroso-3-((2-metil-4-aminopirimidin-5-il)metil)urea Clorhidrato [spanish]

33. 1-(4-amino-2-methyl-5-pyrimidinyl)methyl-3-(2-chloroethyl)-3-nitrosourea Hydrochloride

34. 1-(4-amino-2-methylpyrimidine-5-yl)methyl-3-(2-chloroethyl)-3-nitrosourea Hydrochloride

35. N'-((4-amino-2-methyl-5-pyrimidinyl)methyl)-n-(2-chloroethyl)-n-nitrosourea Hcl

36. N'-((4-amino-2-metil-5-pirimidinil)metil)-n-(2-cloroetil)-n-nitrosourea Clorhidrato [spanish]

37. Schembl98303

38. Acnu 50

39. Mls002153238

40. Nimustine Hydrochloride, Solid

41. Chembl1256616

42. Dtxsid80204185

43. Amy23419

44. Bcp11668

45. Nimustine Hydrochloride [mi]

46. Hy-13703a

47. Nsc245382

48. S5293

49. Akos015895226

50. Ccg-267570

51. Nimustine Hydrochloride [mart.]

52. 1-(2-cloroetil)-1-nitroso-3-((2-metil-4-aminopirimidin-5-il)metil)urea Clorhidrato

53. 3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitroso-urea Hydrochloride

54. 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea;hydrochloride

55. N'-((4-amino-2-metil-5-pirimidinil)metil)-n-(2-cloroetil)-n-nitrosourea Clorhidrato

56. Nimustine Hydrochloride [who-dd]

57. Ac-15840

58. Bn164659

59. Bs-44102

60. Smr001230702

61. Urea, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-1-(2-chloroethyl)-1-nitroso-, Monohydrochloride

62. Urea, N'-((4-amino-2-methyl-5-pyrimidinyl)methyl)-n-(2-chloroethyl)-n-nitroso-, Monohydrochloride

63. Wln: T6n Cnj B1 Dz E1mvnno&2g

64. Cs-0007733

65. Ft-0630684

66. N0821

67. A12636

68. D01059

69. 208n238

70. A825909

71. A828980

72. A830740

73. Q27107532

74. Nimustine Hcl; Nsc-245,382; Nsc245,382; Nsc 245,382

75. 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-chloroethyl)-3-nitrosourea

76. 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-chloroethyl)-3-nitrosourea Hydrochloride

77. Urea, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-1-(2-chloroethyl)-1-nitroso-

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₄Cl₂N₆O₂
Molecular Weight	309.15 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	308.0555291 g/mol
Monoisotopic Mass	308.0555291 g/mol
Topological Polar Surface Area	114 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	292
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