4-(2-Furyl)-2-morpholinyl-1-methyl-6-oxo-1,6-dihydro-pyrimidine-5-carbonitrile

ID: ALA2413099

PubChem CID: 45028920

Max Phase: Preclinical

Molecular Formula: C14H14N4O3

Molecular Weight: 286.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(N2CCOCC2)nc(-c2ccco2)c(C#N)c1=O

Standard InChI:  InChI=1S/C14H14N4O3/c1-17-13(19)10(9-15)12(11-3-2-6-21-11)16-14(17)18-4-7-20-8-5-18/h2-3,6H,4-5,7-8H2,1H3

Standard InChI Key:  DDBHHWPHROAIOH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.1386  -11.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1386  -12.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8531  -12.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5675  -12.2719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5675  -11.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8531  -11.0344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8531  -10.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241  -12.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241  -11.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8531  -13.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096  -13.0969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2820  -11.0344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9965  -11.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7109  -11.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7109  -10.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9965   -9.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2820  -10.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856  -13.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406  -14.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656  -14.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205  -13.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  1  0
  6  7  1  0
  2  8  1  0
  1  9  2  0
  3 10  1  0
  8 11  3  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
 10 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 10  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2413099

   4-(2-Furyl)-1-methyl-2-morpholino-6-oxo-pyrimidine-5-carbonitrile

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: 286.29

Molecular Weight (Monoisotopic): 286.1066

AlogP: 0.75

#Rotatable Bonds: 2

Polar Surface Area: 84.29

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.17

CX LogP: -0.07

CX LogD: -0.07

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.81

Np Likeness Score: -1.90

References

1. Fargualy AM, Habib NS, Ismail KA, Hassan AM, Sarg MT..  (2013)  Synthesis, biological evaluation and molecular docking studies of some pyrimidine derivatives.,  66  [PMID:23811090] [10.1016/j.ejmech.2013.05.028]

Source

Source(1):

• Scientific Literature