6-(isobutylthio)pyrimidin-4-yl methanesulfonate

ID: ALA2286250

PubChem CID: 14072646

Max Phase: Preclinical

Molecular Formula: C9H14N2O3S2

Molecular Weight: 262.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CSc1cc(OS(C)(=O)=O)ncn1

Standard InChI:  InChI=1S/C9H14N2O3S2/c1-7(2)5-15-9-4-8(10-6-11-9)14-16(3,12)13/h4,6-7H,5H2,1-3H3

Standard InChI Key:  QSBWJUBLCQJLLK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   11.2246   -5.0888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2235   -5.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9315   -6.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6412   -5.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6384   -5.0852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9298   -4.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3496   -6.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0566   -5.9057    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7650   -6.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6405   -5.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4577   -5.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5155   -6.3164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8081   -5.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001   -6.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927   -5.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0994   -7.1325    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  2  0
  8 11  2  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:

   

   ALA2286250

   6-(ISOBUTYLTHIO)PYRIMIDIN-4-YL METHANESULFONATE

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: 262.36

Molecular Weight (Monoisotopic): 262.0446

AlogP: 1.56

#Rotatable Bonds: 5

Polar Surface Area: 69.15

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.17

CX LogP: 2.11

CX LogD: 2.11

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.46

Np Likeness Score: -1.15

References

1. KATO S, KOBAYASHI M, MASUI A, ISHIDA S.  (1991)  Insecticidal and Antiacetyicholinesterase Activities of Isobutylthioaryl Methanesulfonates,  16  (1): [10.1584/jpestics.16.9]

Source

Source(1):

• Scientific Literature