N-cyclohexyl-2-isopropyl-6-methylpyrimidin-4-amine

ID: ALA2269020

PubChem CID: 43395185

Max Phase: Preclinical

Molecular Formula: C14H23N3

Molecular Weight: 233.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(NC2CCCCC2)nc(C(C)C)n1

Standard InChI:  InChI=1S/C14H23N3/c1-10(2)14-15-11(3)9-13(17-14)16-12-7-5-4-6-8-12/h9-10,12H,4-8H2,1-3H3,(H,15,16,17)

Standard InChI Key:  NFJXPUZPIJBYIL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   19.7449  -20.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1615  -20.9588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9798  -20.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3816  -20.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9650  -19.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1467  -19.5428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3667  -18.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9302  -20.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5284  -20.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5136  -19.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3964  -21.6519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2148  -21.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6275  -22.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4451  -22.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8464  -21.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4242  -20.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6080  -20.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  5  7  1  0
  8  9  1  0
  8 10  1  0
  1  8  1  0
 11 12  1  0
  3 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2269020

   N-cyclohexyl-6-methyl-2-propan-2-ylpyrimidin-4-amine

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: 233.36

Molecular Weight (Monoisotopic): 233.1892

AlogP: 3.65

#Rotatable Bonds: 3

Polar Surface Area: 37.81

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.76

CX LogP: 3.82

CX LogD: 3.73

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.87

Np Likeness Score: -1.27

References

1. Sun L, Wu J, Zhang L, Luo M, Sun D..  (2011)  Synthesis and Antifungal Activities of Some Novel Pyrimidine Derivatives,  16  (7): [10.3390/molecules16075618]

Source

Source(1):

• Scientific Literature