4,6-dimethoxy-2-(piperidin-1-yl)pyrimidine

ID: ALA3739714

PubChem CID: 90342172

Max Phase: Preclinical

Molecular Formula: C11H17N3O2

Molecular Weight: 223.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)nc(N2CCCCC2)n1

Standard InChI:  InChI=1S/C11H17N3O2/c1-15-9-8-10(16-2)13-11(12-9)14-6-4-3-5-7-14/h8H,3-7H2,1-2H3

Standard InChI Key:  HHUHVWRRJWEKCJ-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
   -1.2978   -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
    2.5972    1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955    2.7031    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
  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
 13 14  1  0
  2 13  1  0
 15 16  1  0
  4 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3739714

   4,6-Dimethoxy-2-piperidin-1-ylpyrimidine

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: 223.28

Molecular Weight (Monoisotopic): 223.1321

AlogP: 1.48

#Rotatable Bonds: 3

Polar Surface Area: 47.48

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.31

CX LogP: 2.56

CX LogD: 2.56

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.78

Np Likeness Score: -1.27

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