3787-5987 Screening compound: butan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

3787-5987 Screening compound: butan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
3787-5987 Screening compound: butan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3787-5987
butan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

3787-5987

Molecular Formula

C18H23BrN2O5 (C18 H23 BrN2 O5)

Compound Name

butan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

IUPAC name

butan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-1234-tetrahydropyrimidine-5-carboxylate

SMILES

CCC(C)OC(C(C(c(cc1OCC)cc(Br)c1O)N1)=C(C)NC1=O)=O

InChI

InChI=1S/C18H23BrN2O5/c1-5-9(3)26-17(23)14-10(4)20-18(24)21-15(14)11-7-12(19)16(22)13(8-11)25-6-2/h7-9,15,22H,5-6H2,1-4H3,(H2,20,21,24)

InChI Key

ONBLJPMYJKPZAU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02105423

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.3

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.498

Distribution Coefficient, logD

3.348

Water Solubility, LogSw

-3.42

Polar Surface Area

78.697

Acid Dissociation Constant (pKa)

7.78

Base Dissociation Constant (pKb)

-4.17

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

44.40

3787-5987 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Library (67538 compounds)

Dark Chemical Matter Library (18430 compounds)

KRAS-Targeted Library (16000 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 3787-5987 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3787-5987?
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What is the minimum amount of 3787-5987 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3787-5987
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3787-5987
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 3787-5987 available by request