2-(2-Fluorophenyl)pyrimidine-5-carbaldehyde

ID: ALA4474998

Cas Number: 946707-17-1

PubChem CID: 17606349

Product Number: F188543, Order Now?

Max Phase: Preclinical

Molecular Formula: C11H7FN2O

Molecular Weight: 202.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=Cc1cnc(-c2ccccc2F)nc1

Standard InChI:  InChI=1S/C11H7FN2O/c12-10-4-2-1-3-9(10)11-13-5-8(7-15)6-14-11/h1-7H

Standard InChI Key:  SBKCPJUYLLRHTH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    8.6988   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6976   -4.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4057   -4.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1153   -4.1043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1125   -3.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4039   -2.8764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9896   -4.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822   -4.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8187   -2.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252   -3.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2309   -2.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2282   -2.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5140   -1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8112   -2.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5261   -4.0965    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  2  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 10 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4474998

   2-(2-Fluorophenyl)pyrimidine-5-carboxaldehye

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 202.19

Molecular Weight (Monoisotopic): 202.0542

AlogP: 2.10

#Rotatable Bonds: 2

Polar Surface Area: 42.85

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.63

CX LogP: 2.25

CX LogD: 2.25

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.70

Np Likeness Score: -1.14

References

1. Huber SK, Höfner G, Wanner KT..  (2019)  Application of the concept of oxime library screening by mass spectrometry (MS) binding assays to pyrrolidine-3-carboxylic acid derivatives as potential inhibitors of γ-aminobutyric acid transporter 1 (GAT1).,  27  (13): [PMID:31097402] [10.1016/j.bmc.2019.05.001]

2. Hauke TJ, Wein T, Höfner G, Wanner KT..  (2018)  Novel Allosteric Ligands of γ-Aminobutyric Acid Transporter 1 (GAT1) by MS Based Screening of Pseudostatic Hydrazone Libraries.,  61  (22): [PMID:30376325] [10.1021/acs.jmedchem.8b01602]

Source

Source(1):

• Scientific Literature