2,4-diethoxy-5-methyluracil

ID: ALA4476418

Cas Number: 7193-87-5

PubChem CID: 81612

Max Phase: Preclinical

Molecular Formula: C9H14N2O2

Molecular Weight: 182.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1ncc(C)c(OCC)n1

Standard InChI:  InChI=1S/C9H14N2O2/c1-4-12-8-7(3)6-10-9(11-8)13-5-2/h6H,4-5H2,1-3H3

Standard InChI Key:  WXALIABDZXPJLE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
   30.9239  -20.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9228  -21.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6308  -21.4560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.3405  -21.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3376  -20.2239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6290  -19.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2161  -19.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6266  -19.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3331  -18.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3306  -17.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0488  -21.4541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0501  -22.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7584  -22.6787    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
  1  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4476418

   2,4-Diethoxy-5-methylpyrimidine

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: 182.22

Molecular Weight (Monoisotopic): 182.1055

AlogP: 1.58

#Rotatable Bonds: 4

Polar Surface Area: 44.24

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.22

CX LogP: 2.23

CX LogD: 2.23

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.71

Np Likeness Score: -1.22

References

1. Trifonov L, Nudelman V, Zhenin M, Matsree E, Afri M, Schmerling B, Cohen G, Jozwiak K, Weitman M, Korshin E, Senderowitz H, Shainberg A, Hochhauser E, Gruzman A..  (2018)  Structurally Simple, Readily Available Peptidomimetic 1-Benzyl-5-methyl-4-( n-octylamino)pyrimidin-2(1 H)-one Exhibited Efficient Cardioprotection in a Myocardial Ischemia (MI) Mouse Model.,  61  (24): [PMID:30507195] [10.1021/acs.jmedchem.8b01471]

Source

Source(1):

• Scientific Literature