1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile

2.1.2 InChI

InChI=1S/C16H8ClFN4/c17-12-4-10(7-19)3-11(5-12)15-6-16(22-9-21-15)14-2-1-13(18)8-20-14/h1-6,8-9H

2.1.3 InChI Key

FQAXDSVNYVVQSE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=NC=C1F)C2=CC(=NC=N2)C3=CC(=CC(=C3)C#N)Cl

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 3-chloro-5-(6-(5-fluoropyridin-2-yl)pyrimidin-4-yl)benzonitrile

2. Heptares 25

3. Htl14242

2.2.2 Depositor-Supplied Synonyms

1. Htl14242

2. 1644645-32-8

3. Chembl3603923

4. 3-chloro-5-(6-(5-fluoropyridin-2-yl)pyrimidin-4-yl)benzonitrile

5. 3-chloro-5-[6-(5-fluoro-2-pyridinyl)-4-pyrimidinyl]benzonitrile

6. Schembl16398553

7. Ex-a5085

8. Bdbm50113476

9. Htl-14242

10. Hy-w062697

11. Sb19195

12. Cs-0054551

13. Q27455393

14. 3-chloro-5-(6-(5-fluoro-2-pyridyl)-4-pyrimidinyl)benzonitrile

15. 51e

2.3 Create Date

2015-02-02

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₈ClFN₄
Molecular Weight	310.71 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	310.0421521 g/mol
Monoisotopic Mass	310.0421521 g/mol
Topological Polar Surface Area	62.5 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	426
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

3-Chloro-5-[6-(5-Fluoropyridin-2-Yl)pyrimidin-4-Yl]benzonitrile