2-methyl-6,7-dihydro-3H-cyclopenta[d]pyrimidine-4(5H)-thione

ID: ALA4876887

PubChem CID: 7541200

Max Phase: Preclinical

Molecular Formula: C8H10N2S

Molecular Weight: 166.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc2c(c(=S)[nH]1)CCC2

Standard InChI:  InChI=1S/C8H10N2S/c1-5-9-7-4-2-3-6(7)8(11)10-5/h2-4H2,1H3,(H,9,10,11)

Standard InChI Key:  GXQMNTDEPAOBRK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 11 12  0  0  0  0  0  0  0  0999 V2000
   28.9938  -12.8150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9938  -13.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6991  -14.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4043  -13.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6991  -12.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4035  -12.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0084  -12.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6778  -11.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8686  -11.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1117  -14.0415    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.2867  -14.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  5  1  0
  2  3  1  0
  3  4  1  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4 10  2  0
  2 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4876887

   2-Methyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 166.25

Molecular Weight (Monoisotopic): 166.0565

AlogP: 1.94

#Rotatable Bonds: ┄

Polar Surface Area: 28.68

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.79

CX Basic pKa: 4.08

CX LogP: 1.04

CX LogD: 1.04

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.60

Np Likeness Score: -1.25

References

1. Rietz TA, Teuscher KB, Mills JJ, Gogliotti RD, Lepovitz LT, Scaggs WR, Yoshida K, Luong K, Lee T, Fesik SW..  (2021)  Fragment-Based Discovery of Small Molecules Bound to T-Cell Immunoglobulin and Mucin Domain-Containing Molecule 3 (TIM-3).,  64  (19.0): [PMID:34597046] [10.1021/acs.jmedchem.1c01336]

Source

Source(1):

• Scientific Literature