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

ID: ALA2288257

PubChem CID: 136264401

Max Phase: Preclinical

Molecular Formula: C16H24N4O

Molecular Weight: 288.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCc1c(C)nc(-n2nc(C)cc2C)nc1O

Standard InChI:  InChI=1S/C16H24N4O/c1-5-6-7-8-9-14-13(4)17-16(18-15(14)21)20-12(3)10-11(2)19-20/h10H,5-9H2,1-4H3,(H,17,18,21)

Standard InChI Key:  GNOOGLWWKXLERX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.7379  -14.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7367  -15.6321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332  -16.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3231  -15.6316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203  -14.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315  -14.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317  -16.8572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912  -17.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400  -18.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229  -18.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719  -17.3377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416  -14.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150  -14.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456  -18.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659  -17.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373  -13.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240  -13.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214  -13.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081  -13.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055  -13.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075  -13.1674    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
 18 19  1  0
 19 20  1  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2288257

   ---

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: 288.40

Molecular Weight (Monoisotopic): 288.1950

AlogP: 3.42

#Rotatable Bonds: 6

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: 12.98

CX Basic pKa: 2.34

CX LogP: 4.30

CX LogD: 4.30

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.83

Np Likeness Score: -1.62

References

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

Source

Source(1):

• Scientific Literature