AM20041036

Synopsis, Chemistry

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Also known as: 6981-18-6, Ormethoprim, Ormetorprim, 2,4-diamino-5-(6-methylveratryl)pyrimidine, Ro 5-9754, Component of rofenaid

Molecular Formula

C₁₄H₁₈N₄O₂

Molecular Weight

274.32 g/mol

InChI Key

KEEYRKYKLYARHO-UHFFFAOYSA-N

FDA UNII

M3EFS94984

1 2D Structure

AM20041036

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrimidine-2,4-diamine

2.1.2 InChI

InChI=1S/C14H18N4O2/c1-8-4-11(19-2)12(20-3)6-9(8)5-10-7-17-14(16)18-13(10)15/h4,6-7H,5H2,1-3H3,(H4,15,16,17,18)

2.1.3 InChI Key

KEEYRKYKLYARHO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=C(C=C1CC2=CN=C(N=C2N)N)OC)OC

2.2 Other Identifiers

2.2.1 UNII

M3EFS94984

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2,4-diamino-5-(6-methylveratryl)pyrimidine

2.3.2 Depositor-Supplied Synonyms

1. 6981-18-6

2. Ormethoprim

3. Ormetorprim

4. 2,4-diamino-5-(6-methylveratryl)pyrimidine

5. Ro 5-9754

6. Component Of Rofenaid

7. Ormetroprim

8. 5-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrimidine-2,4-diamine

9. 2,4-pyrimidinediamine, 5-[(4,5-dimethoxy-2-methylphenyl)methyl]-

10. 5-(4,5-dimethoxy-2-methylbenzyl)-2,4-diaminopyrimidine

11. 5-(4,5-dimethoxy-2-methylbenzyl)pyrimidine-2,4-diamine

12. Nsc-95072

13. M3efs94984

14. Nsc95072

15. Ro-59754

16. Ncgc00167523-01

17. Ormetoprim 100 Microg/ml In Acetonitrile

18. Ro-5-9754

19. 2,4-pyrimidinediamine, 5-((4,5-dimethoxy-2-methylphenyl)methyl)-

20. Dsstox_cid_26689

21. Dsstox_rid_81823

22. Dsstox_gsid_46689

23. Ormetoprima

24. Ormetoprime

25. Ormetoprimum

26. 5-[(4,5-dimethoxy-2-methyl-phenyl)methyl]pyrimidine-2,4-diamine

27. Smr000466374

28. Cas-6981-18-6

29. Ormetoprim [usan:inn]

30. Nsc 95072

31. Ormetoprime [inn-french]

32. Ormetoprimum [inn-latin]

33. Ormetoprima [inn-spanish]

34. Unii-m3efs94984

35. Einecs 230-246-6

36. Ormetoprim [inn]

37. Ormetoprim [jan]

38. Ormetoprim (usan/inn)

39. Ormetoprim [usan]

40. Ormetoprim [mart.]

41. Pyrimidine, 2,4-diamino-5-(6-methylveratryl)-

42. Nciopen2_006334

43. Schembl93810

44. Zinc562

45. Mls000759503

46. Mls001424067

47. Chembl494760

48. Ormetoprim [green Book]

49. 2,4-diamino-5-(4,5-dimethoxy-2-methylbenzyl)pyrimidin

50. Dtxsid1046689

51. Chebi:94553

52. Cv564

53. Hms2051k20

54. Hms3393k20

55. Bcp06018

56. Tox21_112520

57. Bdbm50413401

58. Mfcd00057747

59. S5290

60. Akos015917221

61. Tox21_112520_1

62. Ccg-100900

63. Nc00150

64. Sb60507

65. Ncgc00167523-02

66. Ncgc00167523-03

67. As-71719

68. Bo164180

69. Db-055351

70. Hy-121466

71. Sd-051044

72. Am20041036

73. Cs-0082144

74. Ft-0630358

75. O0424

76. Pyrimidine,4-diamino-5-(6-methylveratryl)-

77. D05273

78. T72844

79. 2, 5-[(4,5-dimethoxy-2-methylphenyl)methyl]-

80. Ab00639990-08

81. 981o186

82. A836658

83. W-104583

84. Q27166391

85. 2,4-diamino-5-(4,5-dimethoxy-2-methylbenzyl)pyrimidine

86. 5-(4,5-dimethoxy-2-methylbenzyl)-2,4-pyrimidinediamine

87. 2,4-diamino-5-(4,5-dimethoxy-2-methylbenzyl) Pyrimidine

88. 5-(4,5-dimethoxy-2-methyl-benzyl)-pyrimidine-2,4-diamine

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₈N₄O₂
Molecular Weight	274.32 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	274.14297583 g/mol
Monoisotopic Mass	274.14297583 g/mol
Topological Polar Surface Area	96.3 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	305
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	1