2-(piperidin-1-yl)pyrimidine

ID: ALA3741971

Cas Number: 51957-36-9

PubChem CID: 11446518

Max Phase: Preclinical

Molecular Formula: C9H13N3

Molecular Weight: 163.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1cnc(N2CCCCC2)nc1

Standard InChI:  InChI=1S/C9H13N3/c1-2-7-12(8-3-1)9-10-5-4-6-11-9/h4-6H,1-3,7-8H2

Standard InChI Key:  IAGROJPXACRRDT-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
   -1.2978   -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
  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
M  END

Alternative Forms

1. Parent:

   

   ALA3741971

   2-(Piperidin-1-yl)pyrimidine

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: 163.22

Molecular Weight (Monoisotopic): 163.1109

AlogP: 1.47

#Rotatable Bonds: 1

Polar Surface Area: 29.02

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.23

CX LogP: 1.69

CX LogD: 1.69

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.63

Np Likeness Score: -1.80

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