CAS 147687-17-0

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(2-chloroethyl)-2-methyl-9-phenylmethoxypyrido[1,2-a]pyrimidin-4-one

2.1.2 InChI

InChI=1S/C18H17ClN2O2/c1-13-15(9-10-19)18(22)21-11-5-8-16(17(21)20-13)23-12-14-6-3-2-4-7-14/h2-8,11H,9-10,12H2,1H3

2.1.3 InChI Key

DFZLZGAIWJGCIJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C(=O)N2C=CC=C(C2=N1)OCC3=CC=CC=C3)CCCl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 147687-17-0

2. 9-(benzyloxy)-3-(2-chloroethyl)-2-methyl-4h-pyrido[1,2-a]pyrimidin-4-one

3. 3-(2-chloroethyl)-2-methyl-9-(benzyloxy)-4h-pyrido[1,2a]pyrimidin-4-one

4. Paliperidone Impurity 02

5. 3-(2-chloroethyl)-2-methyl-9-phenylmethoxypyrido[1,2-a]pyrimidin-4-one

6. 9-benzyloxy-3-(2-chloroethyl)-2-methyl-4h-pyrido[1,2-a]pyrimidin-4-one

7. 9-benxyloxy-3-(2-chloro Ethyl)-2-methyl Pyrido[1,2-a]pyrimidine-4-one

8. Schembl795384

9. Dtxsid90593032

10. Zinc22054541

11. Akos015901341

12. Ac-3481

13. 3-(2-chloroethyl)-2-methyl-9-(phenylmethoxy)-4h-pyrido[1,2-a]pyrimidin-4-one

14. Ft-0649315

15. 687c170

16. A855385

17. J-008388

18. 3-(2-chloroethyl)-2-methyl-9-benzyloxy-4h-pyrido[1,2-a]pyrimidine-4-one

19. 3-(2-chloroethyl)-9-benzyloxy-2-methyl-4h-pyrido[1,2-a]pyrimidine-4-one

2.3 Create Date

2007-12-04

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₇ClN₂O₂
Molecular Weight	328.8 g/mol
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	328.0978555 g/mol
Monoisotopic Mass	328.0978555 g/mol
Topological Polar Surface Area	41.9 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	598
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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