D364-1171 Screening compound: 5-[1-acetyl-5-(2H-1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-3-butyl-6-hydroxy-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

D364-1171 Screening compound: 5-[1-acetyl-5-(2H-1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-3-butyl-6-hydroxy-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
D364-1171 Screening compound: 5-[1-acetyl-5-(2H-1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-3-butyl-6-hydroxy-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D364-1171
5-[1-acetyl-5-(2H-1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-3-butyl-6-hydroxy-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

D364-1171

Molecular Formula

C20H22N4O5S (C20 H22 N4 O5 S)

Compound Name

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

IUPAC name

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

SMILES

CCCCN(C(C(C(CC1c(cc2)cc3c2OCO3)=NN1C(C)=O)=C(N1)O)=O)C1=S

InChI

InChI=1S/C20H22N4O5S/c1-3-4-7-23-19(27)17(18(26)21-20(23)30)13-9-14(24(22-13)11(2)25)12-5-6-15-16(8-12)29-10-28-15/h5-6,8,14,26H,3-4,7,9-10H2,1-2H3,(H,21,30)/t14-/m1/s1

InChI Key

YFHYCYCKYRNHEI-CQSZACIVSA-N

MDL Number (MFCD)

MFCD14825241

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.48

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.474

Distribution Coefficient, logD

-1.508

Water Solubility, LogSw

-2.95

Polar Surface Area

88.470

Acid Dissociation Constant (pKa)

3.42

Base Dissociation Constant (pKb)

-0.07

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

D364-1171 in Drug Discovery

Included in Screening Libraries

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D364-1171 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D364-1171?
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What is the minimum amount of D364-1171 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D364-1171
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D364-1171
  • 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 D364-1171 available by request