(E)-6-(4-(Benzyloxy)styryl)-N4-(4-methoxyphenyl)pyrimidine-2,4-diamine

ID: ALA2419781

PubChem CID: 72163601

Max Phase: Preclinical

Molecular Formula: C26H24N4O2

Molecular Weight: 424.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Nc2cc(/C=C/c3ccc(OCc4ccccc4)cc3)nc(N)n2)cc1

Standard InChI:  InChI=1S/C26H24N4O2/c1-31-23-15-11-21(12-16-23)28-25-17-22(29-26(27)30-25)10-7-19-8-13-24(14-9-19)32-18-20-5-3-2-4-6-20/h2-17H,18H2,1H3,(H3,27,28,29,30)/b10-7+

Standard InChI Key:  QWCCMFRPISLGMV-JXMROGBWSA-N

Molfile:  

     RDKit          2D

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   21.3935  -15.6428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1065  -15.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8179  -15.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5305  -15.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5283  -14.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8074  -13.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0977  -14.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2408  -13.9859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9572  -14.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2419781

   4-N-(4-methoxyphenyl)-6-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]pyrimidine-2,4-diamine

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: 424.50

Molecular Weight (Monoisotopic): 424.1899

AlogP: 5.56

#Rotatable Bonds: 8

Polar Surface Area: 82.29

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.36

CX LogP: 5.92

CX LogD: 5.88

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.39

Np Likeness Score: -0.73

References

1. Suryawanshi SN, Kumar S, Shivahare R, Pandey S, Tiwari A, Gupta S..  (2013)  Design, synthesis and biological evaluation of aryl pyrimidine derivatives as potential leishmanicidal agents.,  23  (18): [PMID:23910597] [10.1016/j.bmcl.2013.06.060]

Source

Source(1):

• Scientific Literature