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CHEMISTRY

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Chemistry

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Also known as: 446286-61-9, 5-bromo-2-pyrrolidinopyrimidine, 5-bromo-2-pyrrolidin-1-ylpyrimidine, Chemdiv3_009394, Pyrimidine, 5-bromo-2-(1-pyrrolidinyl)-, Schembl1433020

Molecular Formula

C₈H₁₀BrN₃

Molecular Weight

228.09 g/mol

InChI Key

AKQGPROZPHKDMD-UHFFFAOYSA-N

CAS 446286-61-9

1 2D Structure

CAS 446286-61-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-bromo-2-pyrrolidin-1-ylpyrimidine

2.1.2 InChI

InChI=1S/C8H10BrN3/c9-7-5-10-8(11-6-7)12-3-1-2-4-12/h5-6H,1-4H2

2.1.3 InChI Key

AKQGPROZPHKDMD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CCN(C1)C2=NC=C(C=N2)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 446286-61-9

2. 5-bromo-2-pyrrolidinopyrimidine

3. 5-bromo-2-pyrrolidin-1-ylpyrimidine

4. Chemdiv3_009394

5. Pyrimidine, 5-bromo-2-(1-pyrrolidinyl)-

6. Schembl1433020

7. Dtxsid70425084

8. Hms1499k22

9. Albb-019403

10. Bcp10244

11. Zinc4208963

12. Mfcd00483243

13. 2-(n-pyrrolidinyl)-5-bromopyrimidine

14. 5-bromo-2-(1-pyrrolidinyl)pyrimidine

15. Akos000266554

16. Ab06303

17. Ps-6092

18. Idi1_027304

19. Am803921

20. Db-070579

21. Cs-0037027

22. Ft-0714868

23. 5-bromo-2-(pyrrolidin-1-yl)pyrimidine, 98%

24. (4-oxo-4h-quinazolin-3-yl)-aceticacidmethylester

2.3 Create Date

2006-06-05

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₀BrN₃
Molecular Weight	228.09 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	227.00581 g/mol
Monoisotopic Mass	227.00581 g/mol
Topological Polar Surface Area	29 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	139
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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