5-(dimethylamino)pyrimidine-2,4(1H,3H)-dione

ID: ALA3781516

Cas Number: 37454-51-6

PubChem CID: 255552

Product Number: P696878, Order Now?

Max Phase: Preclinical

Molecular Formula: C6H9N3O2

Molecular Weight: 155.16

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C6H9N3O2/c1-9(2)4-3-7-6(11)8-5(4)10/h3H,1-2H3,(H2,7,8,10,11)

Standard InChI Key:  UUJYJQMSFALWBX-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
    0.0000    1.5000    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
   -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
    2.3383    1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    3.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432    3.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    3.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  1  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  2  0
  3  7  2  0
  4  8  2  0
  2  9  1  0
  9 10  1  0
  9 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3781516

   5-(Dimethylamino)pyrimidine-2，4(1H，3H)-dione

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: 155.16

Molecular Weight (Monoisotopic): 155.0695

AlogP: -0.87

#Rotatable Bonds: 1

Polar Surface Area: 68.96

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.56

CX Basic pKa: ┄

CX LogP: -0.92

CX LogD: -0.95

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.55

Np Likeness Score: -0.64

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