2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-methyl-5-pentylpyrimidin-4-ol

ID: ALA2288256

PubChem CID: 136224127

Max Phase: Preclinical

Molecular Formula: C15H22N4O

Molecular Weight: 274.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCc1c(C)nc(-n2nc(C)cc2C)nc1O

Standard InChI:  InChI=1S/C15H22N4O/c1-5-6-7-8-13-12(4)16-15(17-14(13)20)19-11(3)9-10(2)18-19/h9H,5-8H2,1-4H3,(H,16,17,20)

Standard InChI Key:  NWNGRRNQHUARFY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   29.3721   -7.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3709   -8.7809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0790   -9.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7886   -8.7804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7858   -7.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0772   -7.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0774  -10.0060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4162  -10.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6685  -11.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4858  -11.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7384  -10.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6643   -7.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4920   -7.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9660  -11.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6391  -10.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0747   -6.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7812   -6.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4902   -6.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1966   -6.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9056   -6.7269    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
M  END

Alternative Forms

1. Parent:

   

   ALA2288256

   ---

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: 274.37

Molecular Weight (Monoisotopic): 274.1794

AlogP: 3.03

#Rotatable Bonds: 5

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: 3.86

CX LogD: 3.86

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.85

Np Likeness Score: -1.76

References

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

Source

Source(1):

• Scientific Literature