(Z)-4-chloro-6-((2-methoxybenzyl)amino)pyrimidine-5-carbaldehyde O-methyl oxime

ID: ALA4538231

PubChem CID: 155549455

Max Phase: Preclinical

Molecular Formula: C14H15ClN4O2

Molecular Weight: 306.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO/N=C\c1c(Cl)ncnc1NCc1ccccc1OC

Standard InChI:  InChI=1S/C14H15ClN4O2/c1-20-12-6-4-3-5-10(12)7-16-14-11(8-19-21-2)13(15)17-9-18-14/h3-6,8-9H,7H2,1-2H3,(H,16,17,18)/b19-8-

Standard InChI Key:  RUOBQPYZOTZVGK-UWVJOHFNSA-N

Molfile:  

 
     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   12.6238  -16.8845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6226  -17.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3307  -18.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0403  -17.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0375  -16.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3289  -16.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3264  -15.6584    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.7437  -16.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4529  -16.8755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7487  -18.1110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7500  -18.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4583  -19.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4550  -20.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1625  -20.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8706  -20.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8666  -19.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1586  -18.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4560  -17.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7467  -20.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0396  -20.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1652  -18.0986    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
  6  7  1  0
  5  8  1  0
  8  9  2  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  9 18  1  0
 13 19  1  0
 19 20  1  0
 18 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4538231

   ---

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: 306.75

Molecular Weight (Monoisotopic): 306.0884

AlogP: 2.73

#Rotatable Bonds: 6

Polar Surface Area: 68.63

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.53

CX LogP: 2.61

CX LogD: 2.61

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.50

Np Likeness Score: -1.15

References

1. Liu J, Zhao H, Zhou X, He Y, Chen Q..  (2019)  Antiviral activities of Janus-type nucleosides and their related oxime-intermediates.,  27  (12): [PMID:30578076] [10.1016/j.bmc.2018.12.014]

Source

Source(1):

• Scientific Literature