2-(4,6-dimethoxypyrimidin-2-yloxy)benzoic acid

ID: ALA2289327

Cas Number: 110284-78-1

PubChem CID: 184185

Product Number: O696211, Order Now?

Max Phase: Preclinical

Molecular Formula: C13H12N2O5

Molecular Weight: 276.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)nc(Oc2ccccc2C(=O)O)n1

Standard InChI:  InChI=1S/C13H12N2O5/c1-18-10-7-11(19-2)15-13(14-10)20-9-6-4-3-5-8(9)12(16)17/h3-7H,1-2H3,(H,16,17)

Standard InChI Key:  KPJNHFDQZKAJKW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.5215   -2.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204   -2.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -3.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381   -2.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353   -2.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266   -1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -3.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477   -4.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394   -4.4948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403   -5.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492   -5.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586   -5.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -4.4904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330   -5.7206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -5.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684   -5.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0725   -6.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430   -1.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522   -2.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399   -0.8107    0.0000 O   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
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 10 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  1  0
 18 19  1  0
 18 20  2  0
  5 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289327

   2-((4，6-Dimethoxypyrimidin-2-yl)oxy)benzoic acid

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: 276.25

Molecular Weight (Monoisotopic): 276.0746

AlogP: 1.98

#Rotatable Bonds: 5

Polar Surface Area: 90.77

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.51

CX Basic pKa: 0.03

CX LogP: 2.76

CX LogD: -0.61

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.89

Np Likeness Score: -0.76

References

1. NEZU Y, WADA N, SAITOH Y, TAKAHASHI S, MIYAZAWA T.  (1996)  Synthesis and Herbicidal Activity of Pyrimidinyl Salicylic and Thiosalicylic Acids,  21  (3): [10.1584/jpestics.21.293]

Source

Source(1):

• Scientific Literature