D364-1696 Screening compound: 5-[5-(2H-1,3-benzodioxol-5-yl)-1-propanoyl-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-3-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

D364-1696 Screening compound: 5-[5-(2H-1,3-benzodioxol-5-yl)-1-propanoyl-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-3-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
D364-1696 Screening compound: 5-[5-(2H-1,3-benzodioxol-5-yl)-1-propanoyl-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-3-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D364-1696
5-[5-(2H-1,3-benzodioxol-5-yl)-1-propanoyl-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-3-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

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

D364-1696

Molecular Formula

C18H18N4O5S (C18 H18 N4 O5 S)

Compound Name

5-[5-(2H-1,3-benzodioxol-5-yl)-1-propanoyl-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-3-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

IUPAC name

5-[5-(2H-13-benzodioxol-5-yl)-1-propanoyl-45-dihydro-1H-pyrazol-3-yl]-6-hydroxy-3-methyl-2-sulfanylidene-1234-tetrahydropyrimidin-4-one

SMILES

CCC(N(C(C1)c(cc2)cc3c2OCO3)N=C1C(C(N(C)C(N1)=S)=O)=C1O)=O

InChI

InChI=1S/C18H18N4O5S/c1-3-14(23)22-11(9-4-5-12-13(6-9)27-8-26-12)7-10(20-22)15-16(24)19-18(28)21(2)17(15)25/h4-6,11,24H,3,7-8H2,1-2H3,(H,19,28)/t11-/m1/s1

InChI Key

IZTNIMKRPCWPGL-LLVKDONJSA-N

MDL Number (MFCD)

MFCD14825269

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.43

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.494

Distribution Coefficient, logD

-2.489

Water Solubility, LogSw

-2.41

Polar Surface Area

87.262

Acid Dissociation Constant (pKa)

3.42

Base Dissociation Constant (pKb)

-0.04

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

D364-1696 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D364-1696 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D364-1696?
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What is the minimum amount of D364-1696 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D364-1696
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D364-1696
  • 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 D364-1696 available by request