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

ID: ALA2286102

Cas Number: 88848-46-8

PubChem CID: 56843735

Max Phase: Preclinical

Molecular Formula: C12H21N3O

Molecular Weight: 223.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(OCC(C)C)nc(NC(C)C)n1

Standard InChI:  InChI=1S/C12H21N3O/c1-8(2)7-16-11-6-10(5)14-12(15-11)13-9(3)4/h6,8-9H,7H2,1-5H3,(H,13,14,15)

Standard InChI Key:  JZNCBEBLYWQDHV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    9.5944  -15.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5932  -16.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3013  -16.7056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0110  -16.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0081  -15.4735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2995  -15.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7193  -16.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7206  -17.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4289  -17.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0135  -17.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2971  -14.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8852  -16.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1778  -16.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698  -16.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7624  -16.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4692  -17.5207    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
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  6 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286102

   2-Pyrimidinamine, 4-methyl-N-(1-methylethyl)-6-(2-methylpropoxy)-

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: 223.32

Molecular Weight (Monoisotopic): 223.1685

AlogP: 2.64

#Rotatable Bonds: 5

Polar Surface Area: 47.04

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.52

CX LogP: 2.79

CX LogD: 2.78

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.83

Np Likeness Score: -1.31

References

1. BOGER P.  (1996)  Mode of Action of Herbicides Affecting Carotenogenesis,  21  (4): [10.1584/jpestics.21.473]

Source

Source(1):

• Scientific Literature