5-(5-phenylthiophen-2-yl)-pyrimidine

ID: ALA3423448

PubChem CID: 102432078

Max Phase: Preclinical

Molecular Formula: C14H10N2S

Molecular Weight: 238.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(-c2ccc(-c3cncnc3)s2)cc1

Standard InChI:  InChI=1S/C14H10N2S/c1-2-4-11(5-3-1)13-6-7-14(17-13)12-8-15-10-16-9-12/h1-10H

Standard InChI Key:  QWUGJAMZVQLHTE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  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
   -3.9511   -0.8815    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9530   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010   -3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343   -2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4458   -1.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1563   -0.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6557   -0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4415   -1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7279   -3.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2285   -3.1250    0.0000 C   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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
  5  7  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3423448

   5-(5-Phenyl-2-thienyl)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: 238.32

Molecular Weight (Monoisotopic): 238.0565

AlogP: 3.87

#Rotatable Bonds: 2

Polar Surface Area: 25.78

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.95

CX LogP: 3.12

CX LogD: 3.12

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.68

Np Likeness Score: -0.88

References

1. Verbitskiy EV, Cheprakova EM, Slepukhin PA, Kravchenko MA, Skornyakov SN, Rusinov GL, Chupakhin ON, Charushin VN..  (2015)  Synthesis, and structure-activity relationship for C(4) and/or C(5) thienyl substituted pyrimidines, as a new family of antimycobacterial compounds.,  97  [PMID:25982331] [10.1016/j.ejmech.2015.05.007]

Source

Source(1):

• Scientific Literature