2-(Oxiran-2-ylmethylthio)-6-oxo-4-phenyl-1,6-dihydropyrimidine-5-carbonitrile

ID: ALA2415035

PubChem CID: 135958438

Max Phase: Preclinical

Molecular Formula: C14H11N3O2S

Molecular Weight: 285.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1c(-c2ccccc2)nc(SCC2CO2)[nH]c1=O

Standard InChI:  InChI=1S/C14H11N3O2S/c15-6-11-12(9-4-2-1-3-5-9)16-14(17-13(11)18)20-8-10-7-19-10/h1-5,10H,7-8H2,(H,16,17,18)

Standard InChI Key:  YCDJLQBONRDUES-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    8.6029   -1.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6029   -2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3201   -2.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0331   -2.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0331   -1.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3201   -1.1558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7461   -1.1558    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8899   -1.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8899   -2.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3201   -3.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1769   -3.2184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4591   -1.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1763   -1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9980   -1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5872   -0.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6029   -4.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6029   -4.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3201   -5.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0331   -4.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0331   -4.0443    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
  5  7  1  0
  1  8  2  0
  2  9  1  0
  3 10  1  0
  9 11  3  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 13  1  0
 10 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2415035

   ---

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: 285.33

Molecular Weight (Monoisotopic): 285.0572

AlogP: 1.80

#Rotatable Bonds: 4

Polar Surface Area: 82.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.80

CX Basic pKa: ┄

CX LogP: 1.56

CX LogD: 1.02

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.53

Np Likeness Score: -1.48

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