5-bromo-4-(5-bromothiophen-2-yl)-pyrimidine

ID: ALA3423449

PubChem CID: 102451216

Max Phase: Preclinical

Molecular Formula: C8H4Br2N2S

Molecular Weight: 320.01

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Brc1ccc(-c2ncncc2Br)s1

Standard InChI:  InChI=1S/C8H4Br2N2S/c9-5-3-11-4-12-8(5)6-1-2-7(10)13-6/h1-4H

Standard InChI Key:  KRPWRNUJJDNTPV-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
   -2.7390    2.9810    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067    3.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965    4.3860    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -1.3500    0.0000 Br  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
  4  7  1  0
  9 12  1  0
  5 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3423449

   5-Bromo-4-(5-bromo-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: 320.01

Molecular Weight (Monoisotopic): 317.8462

AlogP: 3.73

#Rotatable Bonds: 1

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: ┄

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.80

Np Likeness Score: -1.60

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