5-acetylpyrimidine-2,4(1H,3H)-dione

ID: ALA3780013

Cas Number: 6214-65-9

PubChem CID: 234581

Product Number: A134088, Order Now?

Max Phase: Preclinical

Molecular Formula: C6H6N2O3

Molecular Weight: 154.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1c[nH]c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C6H6N2O3/c1-3(9)4-2-7-6(11)8-5(4)10/h2H,1H3,(H2,7,8,10,11)

Standard InChI Key:  YNYDWEIQSDFDLK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 11 11  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
    2.3383    1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955   -2.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375   -0.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  2  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
  4 11  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3780013

   5-Acetyluracil

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: 154.12

Molecular Weight (Monoisotopic): 154.0378

AlogP: -0.73

#Rotatable Bonds: 1

Polar Surface Area: 82.79

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.26

CX Basic pKa: ┄

CX LogP: -0.94

CX LogD: -0.99

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.52

Np Likeness Score: -0.59

References

1. Myrianthopoulos V, Cartron PF, Liutkevičiūtė Z, Klimašauskas S, Matulis D, Bronner C, Martinet N, Mikros E..  (2016)  Tandem virtual screening targeting the SRA domain of UHRF1 identifies a novel chemical tool modulating DNA methylation.,  114  [PMID:27049577] [10.1016/j.ejmech.2016.02.043]

Source

Source(1):

• Scientific Literature