1965-0003 Screening compound: butyl 4-(6-bromo-2H-1,3-benzodioxol-5-yl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

1965-0003 Screening compound: butyl 4-(6-bromo-2H-1,3-benzodioxol-5-yl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
1965-0003 Screening compound: butyl 4-(6-bromo-2H-1,3-benzodioxol-5-yl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1965-0003
butyl 4-(6-bromo-2H-1,3-benzodioxol-5-yl)-1,6-dimethyl-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

1965-0003

Molecular Formula

C18H21BrN2O5 (C18 H21 BrN2 O5)

Compound Name

butyl 4-(6-bromo-2H-1,3-benzodioxol-5-yl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

IUPAC name

butyl 4-(6-bromo-2H-13-benzodioxol-5-yl)-16-dimethyl-2-oxo-1234-tetrahydropyrimidine-5-carboxylate

SMILES

CCCCOC(C(C(c(cc1OCOc1c1)c1Br)N1)=C(C)N(C)C1=O)=O

InChI

InChI=1S/C18H21BrN2O5/c1-4-5-6-24-17(22)15-10(2)21(3)18(23)20-16(15)11-7-13-14(8-12(11)19)26-9-25-13/h7-8,16H,4-6,9H2,1-3H3,(H,20,23)/t16-/m0/s1

InChI Key

YCHLQJSMDAYPIG-INIZCTEOSA-N

MDL Number (MFCD)

MFCD01122107

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.28

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.460

Distribution Coefficient, logD

3.460

Water Solubility, LogSw

-3.58

Polar Surface Area

65.838

Acid Dissociation Constant (pKa)

11.07

Base Dissociation Constant (pKb)

-4.85

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.40

1965-0003 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

Human Proteases Annotated Library (2868 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1965-0003 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1965-0003?
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What is the minimum amount of 1965-0003 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1965-0003
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1965-0003
  • 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 1965-0003 available by request