1-(2-Amino-ethoxymethyl)-5-chloro-1H-pyrimidine-2,4-dione

ID: ALA145130

Chembl Id: CHEMBL145130

PubChem CID: 44362331

Max Phase: Preclinical

Molecular Formula: C7H10ClN3O3

Molecular Weight: 219.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCOCn1cc(Cl)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C7H10ClN3O3/c8-5-3-11(4-14-2-1-9)7(13)10-6(5)12/h3H,1-2,4,9H2,(H,10,12,13)

Standard InChI Key:  NMOXYSZQBMTJIB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA145130

   1-(2-Aminoethoxymethyl)-5-chloropyrimidine-2,4-dione

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: 219.63

Molecular Weight (Monoisotopic): 219.0411

AlogP: -0.88

#Rotatable Bonds: 4

Polar Surface Area: 90.11

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.34

CX Basic pKa: 9.48

CX LogP: -1.92

CX LogD: -2.70

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.64

Np Likeness Score: -0.55

References

1. Kelley JL, Krochmal MP, Schaeffer HJ..  (1981)  Pyrimidine acyclic nucleosides. 5-Substituted 1-[(2-aminoethoxy)methyl]uracils as candidate antivirals.,  24  (4): [PMID:6267283] [10.1021/jm00136a020]

Source

Source(1):

• Scientific Literature