1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile

2.1.2 InChI

InChI=1S/C13H9ClFN3O2/c1-17-12(19)5-11(14)18(13(17)20)7-9-4-10(15)3-2-8(9)6-16/h2-5H,7H2,1H3

2.1.3 InChI Key

DNCGCZRILRRTMK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C(=O)C=C(N(C1=O)CC2=C(C=CC(=C2)F)C#N)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 865759-24-6

2. 2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile

3. 2-[(6-chloro-3,4-dihydro-3-methyl-2,4-dioxo-1(2h)-pyrimidinyl)methyl]-4-fluorobenzonitrile

4. Benzonitrile, 2-[(6-chloro-3,4-dihydro-3-methyl-2,4-dioxo-1(2h)-pyrimidinyl)methyl]-4-fluoro-

5. Schembl305972

6. Amy36781

7. Bcp10860

8. Cs-m2175

9. Zinc113532902

10. Sb59591

11. Ac-29070

12. Cs-13614

13. A850074

14. 2-(6-chloro-3-methyl-2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-ylmethyl)-4-fluoro-benzonitrile

15. 2-[[6-chloro-3-methyl-2,4-dioxo-3,4-dihydropyrimidine-1(2h)-yl]methyl]-4-fluorobenzonitrile

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₉ClFN₃O₂
Molecular Weight	293.68 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	293.0367324 g/mol
Monoisotopic Mass	293.0367324 g/mol
Topological Polar Surface Area	64.4 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	513
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

CAS 865759-24-6