Ethyl 4-(3-formyl-4-hydroxy-5-methylphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

ID: ALA4205447

Chembl Id: CHEMBL4205447

PubChem CID: 145976603

Max Phase: Preclinical

Molecular Formula: C16H18N2O5

Molecular Weight: 318.33

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H18N2O5/c1-4-23-15(21)12-9(3)17-16(22)18-13(12)10-5-8(2)14(20)11(6-10)7-19/h5-7,13,20H,4H2,1-3H3,(H2,17,18,22)

Standard InChI Key:  DFAXDTRSLBEUOQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4205447

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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: 318.33

Molecular Weight (Monoisotopic): 318.1216

AlogP: 1.70

#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: 8.72

CX Basic pKa: ┄

CX LogP: 1.81

CX LogD: 1.79

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.58

Np Likeness Score: -0.44

References

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

Source

Source(1):

• Scientific Literature