4-Morpholinyl-6-phenyl-2-thioxo-1,2-dihydropyrimidine-5-carbonitrile

ID: ALA2415044

PubChem CID: 45028809

Max Phase: Preclinical

Molecular Formula: C15H14N4OS

Molecular Weight: 298.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1c(N2CCOCC2)nc(=S)[nH]c1-c1ccccc1

Standard InChI:  InChI=1S/C15H14N4OS/c16-10-12-13(11-4-2-1-3-5-11)17-15(21)18-14(12)19-6-8-20-9-7-19/h1-5H,6-9H2,(H,17,18,21)

Standard InChI Key:  CCADPJPLVPHEJS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.0869  -15.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0869  -15.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047  -16.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5183  -15.9727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5183  -15.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047  -14.7348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320  -14.7348    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733  -16.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047  -17.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597  -16.7993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0869  -17.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0869  -18.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047  -18.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5183  -18.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5183  -17.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744  -14.7394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779  -13.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695  -13.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9551  -13.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536  -14.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664  -15.1547    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  1  0
  5  6  1  0
  6  1  2  0
  5  7  2  0
  2  8  1  0
  3  9  1  0
  8 10  3  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
  1 16  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2415044

   4-morpholino-6-phenyl-2-thioxo-1H-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: 298.37

Molecular Weight (Monoisotopic): 298.0888

AlogP: 2.51

#Rotatable Bonds: 2

Polar Surface Area: 64.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.64

CX Basic pKa: ┄

CX LogP: 1.08

CX LogD: 1.06

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.86

Np Likeness Score: -1.65

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