Ethyl 4-(3-(tert-butyl)-5-formyl-4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

ID: ALA4217167

Chembl Id: CHEMBL4217167

PubChem CID: 145974234

Max Phase: Preclinical

Molecular Formula: C19H24N2O5

Molecular Weight: 360.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(C)NC(=O)NC1c1cc(C=O)c(O)c(C(C)(C)C)c1

Standard InChI:  InChI=1S/C19H24N2O5/c1-6-26-17(24)14-10(2)20-18(25)21-15(14)11-7-12(9-22)16(23)13(8-11)19(3,4)5/h7-9,15,23H,6H2,1-5H3,(H2,20,21,25)

Standard InChI Key:  IQPLRPYVRLKADX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4217167

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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: 360.41

Molecular Weight (Monoisotopic): 360.1685

AlogP: 2.69

#Rotatable Bonds: 4

Polar Surface Area: 104.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.99

CX Basic pKa: ┄

CX LogP: 2.84

CX LogD: 2.83

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.57

Np Likeness Score: -0.39

References

1.  (2016)  7  (12): [10.1039/C6MD00447D]

Source

Source(1):

• Scientific Literature