9-(2-methoxyethyl)-1,3-dimethyl-6,7,8,9-tetrahydropyrimido[1,2-f]purine-2,4(1H,3H)-dione

ID: ALA4755181

PubChem CID: 51040799

Max Phase: Preclinical

Molecular Formula: C13H19N5O3

Molecular Weight: 293.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C

Standard InChI:  InChI=1S/C13H19N5O3/c1-15-10-9(11(19)16(2)13(15)20)18-6-4-5-17(7-8-21-3)12(18)14-10/h4-8H2,1-3H3

Standard InChI Key:  WGBZNMAPVUOBQQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   25.7498   -9.6907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7498  -10.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4551  -10.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4551   -9.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1603   -9.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1648  -10.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9400  -10.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9328   -9.4351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4098  -10.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2104  -10.0037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.5402   -9.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0631   -8.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2563   -8.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4551   -8.4608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0427  -10.9175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4555  -11.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0409   -9.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6909  -10.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5036  -10.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9842  -11.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7969  -11.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  9  2  0
  8  5  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  4 14  2  0
  2 15  2  0
  3 16  1  0
  1 17  1  0
 10 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4755181

   9-(2-methoxyethyl)-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 293.33

Molecular Weight (Monoisotopic): 293.1488

AlogP: -0.71

#Rotatable Bonds: 3

Polar Surface Area: 74.29

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.09

CX LogD: 0.09

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.75

Np Likeness Score: -1.68

References

1. Schoeder CT,Mahardhika AB,Drabczyńska A,Kieć-Kononowicz K,Müller CE.  (2020)  Discovery of Tricyclic Xanthines as Agonists of the Cannabinoid-Activated Orphan G-Protein-Coupled Receptor GPR18.,  11  (10): [PMID:33062188] [10.1021/acsmedchemlett.0c00208]

Source

Source(1):

• Scientific Literature