(6-[[(E)-benzylideneamino]-methyl-amino]-3-methyl-1H-pyrimidine-2,4-dione

ID: ALA4643919

PubChem CID: 9592469

Max Phase: Preclinical

Molecular Formula: C13H14N4O2

Molecular Weight: 258.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(/N=C/c1ccccc1)c1cc(=O)n(C)c(=O)[nH]1

Standard InChI:  InChI=1S/C13H14N4O2/c1-16-12(18)8-11(15-13(16)19)17(2)14-9-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,15,19)/b14-9+

Standard InChI Key:  GBYCYUXRPYOIKL-NTEUORMPSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.9426  -18.8704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557  -18.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731  -18.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731  -19.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557  -20.1064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426  -19.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297  -20.1063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0859  -20.1063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989  -19.6959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989  -18.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159  -18.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5163  -17.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266  -17.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9397  -17.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9420  -18.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331  -18.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0859  -20.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557  -17.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297  -18.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  1  0
  1  6  1  0
  6  7  2  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 16 15  2  0
 11 16  1  0
  8 17  1  0
  2 18  2  0
  1 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4643919

   6-[[(E)-benzylideneamino]-methylamino]-3-methyl-1H-pyrimidine-2,4-dione

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: 258.28

Molecular Weight (Monoisotopic): 258.1117

AlogP: 0.54

#Rotatable Bonds: 3

Polar Surface Area: 70.46

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.08

CX Basic pKa: 2.92

CX LogP: 1.06

CX LogD: 1.06

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.65

Np Likeness Score: -0.95

References

1. Letfus V, Jelić D, Bokulić A, Petrinić Grba A, Koštrun S..  (2020)  Rational design, synthesis and biological profiling of new KDM4C inhibitors.,  28  (1): [PMID:31784197] [10.1016/j.bmc.2019.115128]

Source

Source(1):

• Scientific Literature