MolPort-001-815-618

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Also known as: 5355-16-8, Diaveridin, 2,4-diamino-5-veratrylpyrimidine, Diaveridinum, Diaveridina, 5-(3,4-dimethoxybenzyl)pyrimidine-2,4-diamine

Molecular Formula

C₁₃H₁₆N₄O₂

Molecular Weight

260.29 g/mol

InChI Key

LDBTVAXGKYIFHO-UHFFFAOYSA-N

FDA UNII

7KVX81XA87

1 2D Structure

MolPort-001-815-618

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine

2.1.2 InChI

InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)

2.1.3 InChI Key

LDBTVAXGKYIFHO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC

2.2 Other Identifiers

2.2.1 UNII

7KVX81XA87

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2,4-diamino-5-(3,4-dimethoxybenzyl)pyrimidine

2. Diaveridine Monohydrochloride

3. Egis-5645

2.3.2 Depositor-Supplied Synonyms

1. 5355-16-8

2. Diaveridin

3. 2,4-diamino-5-veratrylpyrimidine

4. Diaveridinum

5. Diaveridina

6. 5-(3,4-dimethoxybenzyl)pyrimidine-2,4-diamine

7. Bw 49-210

8. 5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine

9. Egis-5645

10. 2,4-diamino-5-(3,4-dimethoxybenzyl)pyrimidine

11. 5-((3,4-dimethoxyphenyl)methyl)-2,4-pyrimidinediamine

12. Ai3-23935

13. Pyrimidine, 2,4-diamino-5-veratryl-

14. Nsc-408735

15. Chebi:123115

16. 2,4-pyrimidinediamine, 5-[(3,4-dimethoxyphenyl)methyl]-

17. 5-(3,4-dimethoxy-benzyl)-pyrimidine-2,4-diamine

18. Chembl19633

19. 7kvx81xa87

20. Nsc408735

21. 2,4-pyrimidinediamine, 5-((3,4-dimethoxyphenyl)methyl)-

22. Ncgc00160517-01

23. Bw-49210

24. Diaveridine 10 Microg/ml In Acetonitrile

25. Bw-49-210

26. Dsstox_cid_26200

27. Dsstox_rid_81431

28. Dsstox_gsid_46200

29. Diaveridinum [inn-latin]

30. Diaveridina [inn-spanish]

31. Cas-5355-16-8

32. Diaveridine [usan:inn:ban]

33. Ccris 3784

34. Egis 5645

35. Einecs 226-333-3

36. 5-(3,4-dimethoxybenzyl)-2,4-pyrimidinediamine

37. Nsc 408735

38. Brn 0258464

39. Unii-7kvx81xa87

40. Mfcd00057349

41. Diaveridine [mi]

42. Diaveridine [inn]

43. Diaveridine (usan/inn)

44. Diaveridine [usan]

45. Epitope Id:119685

46. Diaveridine [mart.]

47. Schembl93896

48. Diaveridine [usp-rs]

49. 2,4-diamino-5-(3',4'-dimethoxybenzyl)pyrimidine

50. 5-25-13-00391 (beilstein Handbook Reference)

51. Mls004712092

52. 2,4-dimethoxybenzyl)pyrimidine

53. Ccris-3784

54. Dtxsid2046200

55. Zinc24946

56. Pyrimidine,4-diamino-5-veratryl-

57. Hms3264i16

58. Pharmakon1600-01502300

59. Hy-b1902

60. Tox21_111866

61. Bbl009897

62. Bdbm50138691

63. Nsc759634

64. S5200

65. Stk711076

66. Akos005530708

67. Tox21_111866_1

68. Ccg-213021

69. Nsc-759634

70. 2, 5-[(3,4-dimethoxyphenyl)methyl]-

71. Ncgc00160517-02

72. Ncgc00160517-03

73. Ac-12110

74. As-56306

75. Bw 49210

76. Smr002529995

77. Diaveridine 100 Microg/ml In Acetonitrile

78. Cs-0013961

79. Ft-0603089

80. 210u49

81. D03771

82. D81857

83. Ab01562957_01

84. Diaveridine, Vetranal(tm), Analytical Standard

85. 355d168

86. 5-(3,4-dimethoxybenzyl)-2,4-pyrimidinediamine #

87. A829660

88. Sr-01000939849

89. 2,4-diamino-5-(3',4'-dimethoxybenzyl) Pyrimidine

90. 2,4-diamino-5-(3',4'-dimethoxybenzyl)-pyrimidine

91. Diaveridine, Analytical Standard, >=99.0% (tlc)

92. Sr-01000939849-2

93. W-105726

94. Q27212503

95. Diaveridine, United States Pharmacopeia (usp) Reference Standard

96. Kup

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₆N₄O₂
Molecular Weight	260.29 g/mol
XLogP3	1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	260.12732577 g/mol
Monoisotopic Mass	260.12732577 g/mol
Topological Polar Surface Area	96.3 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	279
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