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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 132449-89-9, Lesopitron (dihydrochloride), E-4424, 4t5l4t8473, 132449-89-9 (lesopitron hcl), Pyrimidine, 2-(4-(4-(4-chloro-1h-pyrazol-1-yl)butyl)-1-piperazinyl)-, dihydrochloride

Molecular Formula

C₁₅H₂₃Cl₃N₆

Molecular Weight

393.7 g/mol

InChI Key

RGDLQJUAYQRGBC-UHFFFAOYSA-N

FDA UNII

4T5L4T8473

1 2D Structure

Lesopitron Dihydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine;dihydrochloride

2.1.2 InChI

InChI=1S/C15H21ClN6.2ClH/c16-14-12-19-22(13-14)7-2-1-6-20-8-10-21(11-9-20)15-17-4-3-5-18-15;;/h3-5,12-13H,1-2,6-11H2;2*1H

2.1.3 InChI Key

RGDLQJUAYQRGBC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN(CCN1CCCCN2C=C(C=N2)Cl)C3=NC=CC=N3.Cl.Cl

2.2 Other Identifiers

2.2.1 UNII

4T5L4T8473

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-(4-(4-(4-chloro-1-pyrazolyl)butyl)-1-piperazinyl)pyrimidine

2. E 4424

3. E-4424

4. E4424

5. Lesopitron

2.3.2 Depositor-Supplied Synonyms

1. 132449-89-9

2. Lesopitron (dihydrochloride)

3. E-4424

4. 4t5l4t8473

5. 132449-89-9 (lesopitron Hcl)

6. Pyrimidine, 2-(4-(4-(4-chloro-1h-pyrazol-1-yl)butyl)-1-piperazinyl)-, Dihydrochloride

7. 2-(4-(4-(4-chloro-1h-pyrazol-1-yl)butyl)piperazin-1-yl)pyrimidine Dihydrochloride

8. Unii-4t5l4t8473

9. E 4424

10. 2-(4-(4-(4-chloro-1h-pyrazol-1-yl)butyl)-1-piperazinyl)pyrimidine Dihydrochloride

11. Schembl1822413

12. Dtxsid00157588

13. Cs-6845

14. Lesopitron Dihydrochloride [mi]

15. Hy-101609

16. Q27260460

17. 2-[4-[4-(4-chloropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine;dihydrochloride

18. Pyrimidine, 2-(4-(4-(4-chloro-1h-pyrazol-1-yl)butyl)-1-piperazinyl)-, Hydrochloride (1:2)

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₃Cl₃N₆
Molecular Weight	393.7 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	392.104978 g/mol
Monoisotopic Mass	392.104978 g/mol
Topological Polar Surface Area	50.1 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	317
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	3