6-(3,5-Dimethylbenzoyl)-3-hydroxypyrimidine-2,4(1H,3H)-dione

ID: ALA4475543

PubChem CID: 146000091

Max Phase: Preclinical

Molecular Formula: C13H12N2O4

Molecular Weight: 260.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C)cc(C(=O)c2cc(=O)n(O)c(=O)[nH]2)c1

Standard InChI:  InChI=1S/C13H12N2O4/c1-7-3-8(2)5-9(4-7)12(17)10-6-11(16)15(19)13(18)14-10/h3-6,19H,1-2H3,(H,14,18)

Standard InChI Key:  ULGWRBBVILKTBI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   35.6180   -3.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6180   -4.2758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.3274   -4.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0368   -4.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0368   -3.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3274   -3.0418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.7498   -3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4605   -3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7522   -2.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.4565   -4.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1663   -4.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8803   -4.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8801   -3.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1697   -3.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9050   -3.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.3274   -5.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9067   -4.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.5875   -3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1635   -5.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
  1 15  2  0
  3 16  2  0
  2 17  1  0
 13 18  1  0
 11 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4475543

   ---

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: 260.25

Molecular Weight (Monoisotopic): 260.0797

AlogP: 0.62

#Rotatable Bonds: 2

Polar Surface Area: 92.16

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.51

CX Basic pKa: ┄

CX LogP: 1.55

CX LogD: -0.23

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.61

Np Likeness Score: -0.11

References

1. Tang J, Do HT, Huber AD, Casey MC, Kirby KA, Wilson DJ, Kankanala J, Parniak MA, Sarafianos SG, Wang Z..  (2019)  Pharmacophore-based design of novel 3-hydroxypyrimidine-2,4-dione subtypes as inhibitors of HIV reverse transcriptase-associated RNase H: Tolerance of a nonflexible linker.,  166  [PMID:30739822] [10.1016/j.ejmech.2019.01.081]

Source

Source(1):

• Scientific Literature