4-(1-butyl-1H-benzo[d]imidazol-2-yl)-6-(p-tolyl)pyrimidin-2-amine

ID: ALA4292200

Chembl Id: CHEMBL4292200

PubChem CID: 145987179

Max Phase: Preclinical

Molecular Formula: C22H23N5

Molecular Weight: 357.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCn1c(-c2cc(-c3ccc(C)cc3)nc(N)n2)nc2ccccc21

Standard InChI:  InChI=1S/C22H23N5/c1-3-4-13-27-20-8-6-5-7-17(20)24-21(27)19-14-18(25-22(23)26-19)16-11-9-15(2)10-12-16/h5-12,14H,3-4,13H2,1-2H3,(H2,23,25,26)

Standard InChI Key:  OECGGSAAQPQJLE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4292200

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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: 357.46

Molecular Weight (Monoisotopic): 357.1953

AlogP: 4.85

#Rotatable Bonds: 5

Polar Surface Area: 69.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.78

CX LogP: 5.69

CX LogD: 5.69

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -1.13

References

1. Liu HB, Gao WW, Tangadanchu VKR, Zhou CH, Geng RX..  (2018)  Novel aminopyrimidinyl benzimidazoles as potentially antimicrobial agents: Design, synthesis and biological evaluation.,  143  [PMID:29172083] [10.1016/j.ejmech.2017.11.027]

Source

Source(1):

• Scientific Literature