2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-isobutyl-6-methylpyrimidin-4-ol

ID: ALA2288255

PubChem CID: 136241565

Max Phase: Preclinical

Molecular Formula: C14H20N4O

Molecular Weight: 260.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)n(-c2nc(C)c(CC(C)C)c(O)n2)n1

Standard InChI:  InChI=1S/C14H20N4O/c1-8(2)6-12-11(5)15-14(16-13(12)19)18-10(4)7-9(3)17-18/h7-8H,6H2,1-5H3,(H,15,16,19)

Standard InChI Key:  NMQAUYZYOLYJPQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   24.3657   -8.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3646   -9.3959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0726   -9.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7823   -9.3954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7795   -8.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0709   -8.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0711  -10.6210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4099  -11.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6622  -11.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4795  -11.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7321  -11.1015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6579   -8.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4856   -8.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9597  -12.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6327  -10.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0684   -7.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7749   -6.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7725   -6.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4838   -7.3461    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
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  3  7  1  0
  1 12  1  0
  5 13  1  0
 10 14  1  0
  8 15  1  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2288255

   ---

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: 260.34

Molecular Weight (Monoisotopic): 260.1637

AlogP: 2.49

#Rotatable Bonds: 3

Polar Surface Area: 63.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.97

CX Basic pKa: 2.34

CX LogP: 3.26

CX LogD: 3.26

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.92

Np Likeness Score: -1.87

References

1. KONISHI K, KURAGANO T.  (1990)  Fungicidal Activity of Pyrazolylpyrimidines,  15  (1): [10.1584/jpestics.15.13]

Source

Source(1):

• Scientific Literature