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

ID: ALA3740641

Cas Number: 809236-47-3

PubChem CID: 58042413

Max Phase: Preclinical

Molecular Formula: C9H13N3O

Molecular Weight: 179.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1cnc(N2CCCCC2)nc1

Standard InChI:  InChI=1S/C9H13N3O/c13-8-6-10-9(11-7-8)12-4-2-1-3-5-12/h6-7,13H,1-5H2

Standard InChI Key:  PFPMTZAQGLNJCB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  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
   -1.2978   -3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -6.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026   -5.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002   -3.7488    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
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  6  7  1  0
  3 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3740641

   2-(Piperidin-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: 179.22

Molecular Weight (Monoisotopic): 179.1059

AlogP: 1.17

#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: 1.38

CX LogD: 1.38

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.70

Np Likeness Score: -1.03

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