6-cyclopropyl-3-methylpyrimidine-2,4(1H,3H)-dione

ID: ALA5201513

Chembl Id: CHEMBL5201513

Cas Number: 2097957-40-7

PubChem CID: 22075424

Max Phase: Preclinical

Molecular Formula: C8H10N2O2

Molecular Weight: 166.18

Names and Identifiers

Canonical SMILES:  Cn1c(=O)cc(C2CC2)[nH]c1=O

Standard InChI:  InChI=1S/C8H10N2O2/c1-10-7(11)4-6(5-2-3-5)9-8(10)12/h4-5H,2-3H2,1H3,(H,9,12)

Standard InChI Key:  SJCKLNPJUZKFGN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5201513

   6-Cyclopropyl-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 166.18

Molecular Weight (Monoisotopic): 166.0742

AlogP: -0.05

#Rotatable Bonds: 1

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: 10.94

CX Basic pKa: ┄

CX LogP: -0.01

CX LogD: -0.01

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.64

Np Likeness Score: -0.55

References

1. Nai F, Nachawati R, Zálešák F, Wang X, Li Y, Caflisch A..  (2022)  Fragment Ligands of the m⁶A-RNA Reader YTHDF2.,  13  (9.0): [PMID:36110386] [10.1021/acsmedchemlett.2c00303]

Source

Source(1):

• Scientific Literature