2-(pyrrolidin-1-yl)pyrimidin-5-ol

ID: ALA3740139

Cas Number: 1256818-73-1

PubChem CID: 90342374

Max Phase: Preclinical

Molecular Formula: C8H11N3O

Molecular Weight: 165.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1cnc(N2CCCC2)nc1

Standard InChI:  InChI=1S/C8H11N3O/c12-7-5-9-8(10-6-7)11-3-1-2-4-11/h5-6,12H,1-4H2

Standard InChI Key:  SOMPLQAPJWHFQJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 13  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
    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
  3 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3740139

   2-(Pyrrolidin-1-yl)pyrimidin-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: 165.20

Molecular Weight (Monoisotopic): 165.0902

AlogP: 0.78

#Rotatable Bonds: 1

Polar Surface Area: 49.25

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.40

CX Basic pKa: 2.98

CX LogP: 0.94

CX LogD: 0.93

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.67

Np Likeness Score: -1.09

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