CAS 1197953-49-3

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Also known as: 1197953-49-3, 2,5-dichloro-n-(2-(dimethylphosphoryl)phenyl)pyrimidin-4-amine, Mfcd29477700, 2,5-dichloro-n-(2-dimethylphosphorylphenyl)pyrimidin-4-amine, 2,5-dichloro-n-[2-(dimethylphosphoryl)phenyl]pyrimidin-4-amine, 2,5-dichloro-n-(2-(dimethylphosphoryl)phenyl) pyrimidin-4-amine

Molecular Formula

C₁₂H₁₂Cl₂N₃OP

Molecular Weight

316.12 g/mol

InChI Key

XIKUAKVCJMVXCI-UHFFFAOYSA-N

1 2D Structure

CAS 1197953-49-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,5-dichloro-N-(2-dimethylphosphorylphenyl)pyrimidin-4-amine

2.1.2 InChI

InChI=1S/C12H12Cl2N3OP/c1-19(2,18)10-6-4-3-5-9(10)16-11-8(13)7-15-12(14)17-11/h3-7H,1-2H3,(H,15,16,17)

2.1.3 InChI Key

XIKUAKVCJMVXCI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CP(=O)(C)C1=CC=CC=C1NC2=NC(=NC=C2Cl)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1197953-49-3

2. 2,5-dichloro-n-(2-(dimethylphosphoryl)phenyl)pyrimidin-4-amine

3. Mfcd29477700

4. 2,5-dichloro-n-(2-dimethylphosphorylphenyl)pyrimidin-4-amine

5. 2,5-dichloro-n-[2-(dimethylphosphoryl)phenyl]pyrimidin-4-amine

6. 2,5-dichloro-n-(2-(dimethylphosphoryl)phenyl) Pyrimidin-4-amine

7. (2-((2,5-dichloropyrimidin-4-yl)amino)phenyl)dimethylphosphineoxide

8. Schembl11916362

9. 4-(orthodimethylphosphinylanilino)-5-chloro-2-chloropyrimidine

10. Bcp13209

11. Xxb95349

12. 4-pyrimidinamine, 2,5-dichloro-n-[2-(dimethylphosphinyl)phenyl]-

13. Akos026674001

14. Zinc148723392

15. Am10827

16. Sb58241

17. As-71811

18. Sy243433

19. Db-103979

20. Cs-0028081

21. A857247

22. [2-[(2,5-dichloro-4-pyrimidinyl)amino]phenyl]dimethylphosphine Oxide

23. 2,5-dichloro-n-(2-(dimethylphosphoryl)phenyl)pyrimidin-4-amine;(2-((2,5-dichloropyrimidin-4-yl)amino)phenyl)dimethylphosphine Oxide

2.3 Create Date

2015-02-13

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₂Cl₂N₃OP
Molecular Weight	316.12 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	315.0095044 g/mol
Monoisotopic Mass	315.0095044 g/mol
Topological Polar Surface Area	54.9 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	352
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