1-(prop-1-ynyl)pyrimidine-2,4(1H,3H)-dione

ID: ALA4644566

Chembl Id: CHEMBL4644566

PubChem CID: 22016202

Max Phase: Preclinical

Molecular Formula: C7H6N2O2

Molecular Weight: 150.14

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC#Cn1ccc(=O)[nH]c1=O

Standard InChI:  InChI=1S/C7H6N2O2/c1-2-4-9-5-3-6(10)8-7(9)11/h3,5H,1H3,(H,8,10,11)

Standard InChI Key:  DSHFJEVKQFFWHK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4644566

   1-Prop-1-ynylpyrimidine-2,4-dione

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: 150.14

Molecular Weight (Monoisotopic): 150.0429

AlogP: -0.63

#Rotatable Bonds: ┄

Polar Surface Area: 54.86

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.52

CX Basic pKa: ┄

CX LogP: 0.71

CX LogD: 0.71

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.50

Np Likeness Score: -0.04

References

1. Talele TT..  (2020)  Acetylene Group, Friend or Foe in Medicinal Chemistry.,  63  (11): [PMID:32031378] [10.1021/acs.jmedchem.9b01617]

Source

Source(1):

• Scientific Literature