3787-5968 Screening compound: pentyl 4-(2H-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

3787-5968 Screening compound: pentyl 4-(2H-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
3787-5968 Screening compound: pentyl 4-(2H-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3787-5968
pentyl 4-(2H-1,3-benzodioxol-5-yl)-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

3787-5968

Molecular Formula

C18H22N2O5 (C18 H22 N2 O5)

Compound Name

pentyl 4-(2H-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

IUPAC name

pentyl 4-(2H-13-benzodioxol-5-yl)-6-methyl-2-oxo-1234-tetrahydropyrimidine-5-carboxylate

SMILES

CCCCCOC(C(C(c(cc1)cc2c1OCO2)N1)=C(C)NC1=O)=O

InChI

InChI=1S/C18H22N2O5/c1-3-4-5-8-23-17(21)15-11(2)19-18(22)20-16(15)12-6-7-13-14(9-12)25-10-24-13/h6-7,9,16H,3-5,8,10H2,1-2H3,(H2,19,20,22)/t16-/m1/s1

InChI Key

JIVAERJCLFTJMG-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD00622822

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

346.38

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.140

Distribution Coefficient, logD

2.989

Water Solubility, LogSw

-3.11

Polar Surface Area

73.855

Acid Dissociation Constant (pKa)

7.78

Base Dissociation Constant (pKb)

-4.08

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.40

3787-5968 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3787-5968 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3787-5968?
Check Price and Availability of 3787-5968, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 3787-5968 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3787-5968
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3787-5968
  • 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 3787-5968 available by request