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

ID: ALA2288254

PubChem CID: 136245002

Max Phase: Preclinical

Molecular Formula: C14H20N4O

Molecular Weight: 260.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1c(C)nc(-n2nc(C)cc2C)nc1O

Standard InChI:  InChI=1S/C14H20N4O/c1-5-6-7-12-11(4)15-14(16-13(12)19)18-10(3)8-9(2)17-18/h8H,5-7H2,1-4H3,(H,15,16,19)

Standard InChI Key:  MBKDYPAPKXPVAY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   18.4473   -8.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4462   -9.1689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1542   -9.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8639   -9.1684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8610   -8.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1524   -7.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1526  -10.3940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4914  -10.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7438  -11.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5610  -11.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8136  -10.8745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7395   -7.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0412  -12.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7143  -10.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5672   -7.9345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1500   -7.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8565   -6.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5654   -7.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2719   -6.7084    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
 10 13  1  0
  8 14  1  0
  5 15  1  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2288254

   ---

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: 2.64

#Rotatable Bonds: 4

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: 3.41

CX LogD: 3.41

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.92

Np Likeness Score: -1.98

References

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

Source

Source(1):

• Scientific Literature