4,6-dimethoxy-2-(pyrrolidin-1-yl)pyrimidin-5-ol

ID: ALA3739777

PubChem CID: 90342329

Max Phase: Preclinical

Molecular Formula: C10H15N3O3

Molecular Weight: 225.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1nc(N2CCCC2)nc(OC)c1O

Standard InChI:  InChI=1S/C10H15N3O3/c1-15-8-7(14)9(16-2)12-10(11-8)13-5-3-4-6-13/h14H,3-6H2,1-2H3

Standard InChI Key:  HLKFOMVYLMESOY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  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 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
   -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
    0.0000   -3.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2122   -3.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7464   -5.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536   -5.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149   -3.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003    1.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387    0.8962    0.0000 C   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
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 12 13  1  0
  2 12  1  0
 14 15  1  0
  4 14  1  0
  3 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3739777

   4,6-Dimethoxy-2-pyrrolidin-1-ylpyrimidin-5-ol

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: 225.25

Molecular Weight (Monoisotopic): 225.1113

AlogP: 0.80

#Rotatable Bonds: 3

Polar Surface Area: 67.71

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.51

CX Basic pKa: 5.32

CX LogP: 1.81

CX LogD: 1.80

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.82

Np Likeness Score: -0.81

References

1. Kawada H, Kador PF..  (2015)  Orally Bioavailable Metal Chelators and Radical Scavengers: Multifunctional Antioxidants for the Coadjutant Treatment of Neurodegenerative Diseases.,  58  (22): [PMID:26068053] [10.1021/acs.jmedchem.5b00272]

Source

Source(1):

• Scientific Literature