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 Formula	C₁₂H₂₁N₅
Molecular Weight	235.33 g/mol
XLogP3	0.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	58.3
Heavy Atom Count	17
Formal Charge	0
Complexity	197
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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