N4-Butyl-6-methylpyrimidine-2,4-diamine

ID: ALA4453103

Chembl Id: CHEMBL4453103

PubChem CID: 57279993

Max Phase: Preclinical

Molecular Formula: C9H16N4

Molecular Weight: 180.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCNc1cc(C)nc(N)n1

Standard InChI:  InChI=1S/C9H16N4/c1-3-4-5-11-8-6-7(2)12-9(10)13-8/h6H,3-5H2,1-2H3,(H3,10,11,12,13)

Standard InChI Key:  XIRFHIRITYSMMT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4453103

   2-Amino-4-n-butylamino-6-methylpyrimidine

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: 180.25

Molecular Weight (Monoisotopic): 180.1375

AlogP: 1.58

#Rotatable Bonds: 4

Polar Surface Area: 63.83

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.16

CX LogP: 1.42

CX LogD: 0.62

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.69

Np Likeness Score: -1.54

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