CAS 1004-38-2

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Also known as: 1004-38-2, Pyrimidine-2,4,6-triamine, 2,4,6-pyrimidinetriamine, Pyrimidine-2,4,6-triyltriamine, Mfcd00006100, Pyrimidine, 2,4,6-triamino-

Molecular Formula

C₄H₇N₅

Molecular Weight

125.13 g/mol

InChI Key

JTTIOYHBNXDJOD-UHFFFAOYSA-N

1 2D Structure

CAS 1004-38-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

pyrimidine-2,4,6-triamine

2.1.2 InChI

InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)

2.1.3 InChI Key

JTTIOYHBNXDJOD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(N=C(N=C1N)N)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1004-38-2

2. Pyrimidine-2,4,6-triamine

3. 2,4,6-pyrimidinetriamine

4. Pyrimidine-2,4,6-triyltriamine

5. Mfcd00006100

6. Pyrimidine, 2,4,6-triamino-

7. Chebi:39857

8. 2,4,6-triamino Pyrimidine

9. Chembl571518

10. Tap

11. Triamino Pyrimidine

12. 3ay

13. Einecs 213-720-7

14. Nsc 26493

15. Aaat

16. 2,6-pyrimidinetriamine

17. 2,6-triaminopyrimidine

18. Ai3-60016

19. Epitope Id:119697

20. Schembl96485

21. Dtxsid3061394

22. 2,4,6-triaminopyrimidin-1-ium

23. 2,4,6-triaminopyrimidine, 97%

24. Nsc26493

25. Zinc1511101

26. Bdbm50303515

27. Nsc-26493

28. Stl510740

29. (4,6-diamino-pyrimidin-2-yl)-amine

30. Akos000120081

31. Cs-w013516

32. Sb57795

33. Ac-22831

34. As-10864

35. Sy030507

36. Db-015911

37. Am20070647

38. Ft-0609835

39. T0834

40. 004t382

41. A800202

42. W-108962

43. Q27120379

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₄H₇N₅
Molecular Weight	125.13 g/mol
XLogP3	-0.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	125.07014524 g/mol
Monoisotopic Mass	125.07014524 g/mol
Topological Polar Surface Area	104 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	85
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

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