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Also known as: 33386-20-8, 4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-amine, 4-(4-(pyrimidin-2-yl)piperazin-1-yl)butan-1-amine, 4-(aminobutyl)-1-(2-pyrimidinyl)-piperazine, Schembl4447104, Dtxsid10511192
Molecular Formula
C12H21N5
Molecular Weight
235.33  g/mol
InChI Key
YDQAUSHJSHIVAD-UHFFFAOYSA-N

CAS IN12840705
1 2D Structure

CAS IN12840705

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-amine
2.1.2 InChI
InChI=1S/C12H21N5/c13-4-1-2-7-16-8-10-17(11-9-16)12-14-5-3-6-15-12/h3,5-6H,1-2,4,7-11,13H2
2.1.3 InChI Key
YDQAUSHJSHIVAD-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1CN(CCN1CCCCN)C2=NC=CC=N2
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 33386-20-8

2. 4-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-amine

3. 4-(4-(pyrimidin-2-yl)piperazin-1-yl)butan-1-amine

4. 4-(aminobutyl)-1-(2-pyrimidinyl)-piperazine

5. Schembl4447104

6. Dtxsid10511192

7. Ydqaushjshivad-uhfffaoysa-n

8. Mfcd00209912

9. Akos000156274

10. Mb00926

11. Cs-0217160

12. Ft-0738753

13. 1-(4-aminobutyl)-4-(2-pyrimidyl)piperazine

14. 2-[4(4-aminobutyl)-1-piperazinyl]pyrimidine

15. En300-69631

16. 1-(4-aminobutyl)-4-(2-pyrimidinyl)piperazine

17. F14702

18. 1-(4-aminobutyl)-4-(2-pyrimidinyl) Piperazine

19. 1-(4-aminobutyl)-4-(2-pyrimidinyl)-piperazine

20. A913334

21. 1-(2-pyrimidinyl)-4-(4-aminobutyl)piperazine

22. Z285207400

2.3 Create Date
2007-02-08
3 Chemical and Physical Properties
Molecular Weight 235.33 g/mol
Molecular Formula C12H21N5
XLogP30.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area58.3
Heavy Atom Count17
Formal Charge0
Complexity197
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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