5-[Bis-(4-chloro-phenyl)-methyl]-1,6-dihydro-pyrimidine; compound with 5-[bis-(4-chloro-phenyl)-methyl]-1,4-dihydro-pyrimidine

ID: ALA1794921

PubChem CID: 56666063

Max Phase: Preclinical

Molecular Formula: C34H28Cl4N4

Molecular Weight: 634.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(C(C2=CN=CNC2)c2ccc(Cl)cc2)cc1.Clc1ccc(C(C2=CNC=NC2)c2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/2C17H14Cl2N2/c2*18-15-5-1-12(2-6-15)17(14-9-20-11-21-10-14)13-3-7-16(19)8-4-13/h2*1-9,11,17H,10H2,(H,20,21)

Standard InChI Key:  GVFNTZKXWZUPAN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    8.5517    1.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    1.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6938    1.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2661    1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    1.4929    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6951    1.4929    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -2.2196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.4929    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.4929    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0
  3  1  1  0
  4  6  2  0
  5  1  2  0
  6 13  1  0
  7  3  1  0
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  4  2  1  0
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 14 16  2  0
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 30 29  2  0
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 32 28  2  0
 33 28  1  0
 34 22  1  0
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 37 32  1  0
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 39 33  2  0
 40 31  2  0
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 42 36  1  0
 25 23  2  0
 36 38  2  0
 35 37  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1794921

   5-[Bis(4-chlorophenyl)methyl]-1,4-dihydropyrimidine

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: 634.44

Molecular Weight (Monoisotopic): 632.1068

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Taylor HM, Jones CD, Davenport JD, Hirsch KS, Kress TJ, Weaver D..  (1987)  Aromatase inhibition by 5-substituted pyrimidines and dihydropyrimidines.,  30  (8): [PMID:3612685] [10.1021/jm00391a016]

Source

Source(1):

• Scientific Literature