2-Amino-6-benzyl-3-methylpyrimidin-4(3H)-one

ID: ALA5286896

Max Phase: Preclinical

Molecular Formula: C12H13N3O

Molecular Weight: 215.26

Names and Identifiers

Canonical SMILES:  Cn1c(N)nc(Cc2ccccc2)cc1=O

Standard InChI:  InChI=1S/C12H13N3O/c1-15-11(16)8-10(14-12(15)13)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,13,14)

Standard InChI Key:  RBOKQDOBLPJLAR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -2.4994   -1.2390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -1.2345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556   -1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    0.0017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994    0.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
  6 11  1  0
 11 10  2  0
  4 12  2  0
 12 13  1  0
 14  2  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5286896

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 215.26

Molecular Weight (Monoisotopic): 215.1059

AlogP: 0.95

#Rotatable Bonds: 2

Polar Surface Area: 60.91

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.01

CX LogP: 1.30

CX LogD: 1.30

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.81

Np Likeness Score: -0.56

References

1. Rojas S, Parravicini O, Vettorazzi M, Tosso R, Garro A, Gutiérrez L, Andújar S, Enriz R..  (2020)  Combined MD/QTAIM techniques to evaluate ligand-receptor interactions. Scope and limitations.,  208  [PMID:32949964] [10.1016/j.ejmech.2020.112792]

Source

Source(1):

• Scientific Literature