5-(3-Fluorophenyl)pyrimidine

ID: ALA3818904

Cas Number: 68049-20-7

PubChem CID: 12456152

Max Phase: Preclinical

Molecular Formula: C10H7FN2

Molecular Weight: 174.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1cccc(-c2cncnc2)c1

Standard InChI:  InChI=1S/C10H7FN2/c11-10-3-1-2-8(4-10)9-5-12-7-13-6-9/h1-7H

Standard InChI Key:  VGNCCMMLSOCGRL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969   -1.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945   -3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -3.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964   -3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8924   -4.9525    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
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5  7  1  0
 11 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3818904

   5-(3-Fluorophenyl)pyrimidine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 174.18

Molecular Weight (Monoisotopic): 174.0593

AlogP: 2.28

#Rotatable Bonds: 1

Polar Surface Area: 25.78

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.24

CX LogP: 1.84

CX LogD: 1.84

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.66

Np Likeness Score: -1.62

References

1. Verbitskiy EV, Baskakova SA, Kravchenko MA, Skornyakov SN, Rusinov GL, Chupakhin ON, Charushin VN..  (2016)  Synthesis and evaluation of antitubercular activity of fluorinated 5-aryl-4-(hetero)aryl substituted pyrimidines.,  24  (16): [PMID:27338658] [10.1016/j.bmc.2016.06.020]

Source

Source(1):

• Scientific Literature