5-(3-Aminopropyl)-N4-butyl-6-methylpyrimidine-2,4-diamine dihydrochloride

ID: ALA4476776

Chembl Id: CHEMBL4476776

PubChem CID: 135260422

Max Phase: Preclinical

Molecular Formula: C12H25Cl2N5

Molecular Weight: 237.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCNc1nc(N)nc(C)c1CCCN.Cl.Cl

Standard InChI:  InChI=1S/C12H23N5.2ClH/c1-3-4-8-15-11-10(6-5-7-13)9(2)16-12(14)17-11;;/h3-8,13H2,1-2H3,(H3,14,15,16,17);2*1H

Standard InChI Key:  VECLJKRSZPMGOJ-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: 237.35

Molecular Weight (Monoisotopic): 237.1953

AlogP: 1.47

#Rotatable Bonds: 7

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: 10.05

CX LogP: 1.28

CX LogD: -1.79

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.62

Np Likeness Score: -0.61

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