5-(4-Aminobutyl)-N4-butyl-6-methylpyrimidine-2,4-diamine dihydrochloride

ID: ALA4522643

Chembl Id: CHEMBL4522643

PubChem CID: 155543587

Max Phase: Preclinical

Molecular Formula: C13H27Cl2N5

Molecular Weight: 251.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCNc1nc(N)nc(C)c1CCCCN.Cl.Cl

Standard InChI:  InChI=1S/C13H25N5.2ClH/c1-3-4-9-16-12-11(7-5-6-8-14)10(2)17-13(15)18-12;;/h3-9,14H2,1-2H3,(H3,15,16,17,18);2*1H

Standard InChI Key:  GREBOJNDVGSFRG-UHFFFAOYSA-N

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: 251.38

Molecular Weight (Monoisotopic): 251.2110

AlogP: 1.86

#Rotatable Bonds: 8

Polar Surface Area: 89.85

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.21

CX LogP: 1.73

CX LogD: -1.45

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.61

Np Likeness Score: -0.55

References

1. Beesu M, Salyer AC, Trautman KL, Hill JK, David SA..  (2016)  Human Toll-like Receptor (TLR) 8-Specific Agonistic Activity in Substituted Pyrimidine-2,4-diamines.,  59  (17): [PMID:27513008] [10.1021/acs.jmedchem.6b00872]

Source

Source(1):

• Scientific Literature