N4-Butyl-5-iodo-6-methylpyrimidine-2,4-diamine

ID: ALA4533649

Chembl Id: CHEMBL4533649

PubChem CID: 134106001

Max Phase: Preclinical

Molecular Formula: C9H15IN4

Molecular Weight: 306.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCNc1nc(N)nc(C)c1I

Standard InChI:  InChI=1S/C9H15IN4/c1-3-4-5-12-8-7(10)6(2)13-9(11)14-8/h3-5H2,1-2H3,(H3,11,12,13,14)

Standard InChI Key:  UGQYLMXUHFKIDW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4533649

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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: 306.15

Molecular Weight (Monoisotopic): 306.0341

AlogP: 2.18

#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: 6.60

CX LogP: 2.35

CX LogD: 2.29

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.66

Np Likeness Score: -1.03

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