D364-0542 Screening compound: 3-butyl-6-hydroxy-5-[5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

D364-0542 Screening compound: 3-butyl-6-hydroxy-5-[5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
D364-0542 Screening compound: 3-butyl-6-hydroxy-5-[5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D364-0542
3-butyl-6-hydroxy-5-[5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-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

D364-0542

Molecular Formula

C18H22N4O4S (C18 H22 N4 O4 S)

Compound Name

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

IUPAC name

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

SMILES

CCCCN(C(C(C(C1)=NNC1c(cc1)cc(O)c1OC)=C(N1)O)=O)C1=S

InChI

InChI=1S/C18H22N4O4S/c1-3-4-7-22-17(25)15(16(24)19-18(22)27)12-9-11(20-21-12)10-5-6-14(26-2)13(23)8-10/h5-6,8,11,20,23-24H,3-4,7,9H2,1-2H3,(H,19,27)/t11-/m1/s1

InChI Key

NPERKFKIVASEHE-LLVKDONJSA-N

MDL Number (MFCD)

MFCD14825197

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

390.46

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.941

Distribution Coefficient, logD

-2.238

Water Solubility, LogSw

-2.74

Polar Surface Area

92.238

Acid Dissociation Constant (pKa)

3.22

Base Dissociation Constant (pKb)

1.65

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.90

D364-0542 in Drug Discovery

Included in Screening Libraries

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D364-0542 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D364-0542?
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What is the minimum amount of D364-0542 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D364-0542
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D364-0542
  • 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 D364-0542 available by request