Y021-1978 Screening compound: N''-benzoyl-N-(4-ethylphenyl)-N'-{6-oxo-4-[(2-pyrimidinylsulfanyl)methyl]-1,6-dihydro-2-pyrimidinyl}guanidine

Y021-1978 Screening compound: N''-benzoyl-N-(4-ethylphenyl)-N'-{6-oxo-4-[(2-pyrimidinylsulfanyl)methyl]-1,6-dihydro-2-pyrimidinyl}guanidine
Y021-1978 Screening compound: N''-benzoyl-N-(4-ethylphenyl)-N'-{6-oxo-4-[(2-pyrimidinylsulfanyl)methyl]-1,6-dihydro-2-pyrimidinyl}guanidine alternative view

Chemical Structure Depiction of ChemDiv screening compound Y021-1978
N''-benzoyl-N-(4-ethylphenyl)-N'-{6-oxo-4-[(2-pyrimidinylsulfanyl)methyl]-1,6-dihydro-2-pyrimidinyl}guanidine

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

Y021-1978

Molecular Formula

C25H23N7O2S (C25 H23 N7 O2 S)

Compound Name

N''-benzoyl-N-(4-ethylphenyl)-N'-{6-oxo-4-[(2-pyrimidinylsulfanyl)methyl]-1,6-dihydro-2-pyrimidinyl}guanidine

IUPAC name

N-[(E)-[(4-ethylphenyl)amino]({6-oxo-4-[(pyrimidin-2-ylsulfanyl)methyl]-16-dihydropyrimidin-2-yl}amino)methylidene]benzamide

SMILES

CCc(cc1)ccc1N/C(/NC(N1)=NC(CSc2ncccn2)=CC1=O)=N\C(c1ccccc1)=O

InChI

InChI=1S/C25H23N7O2S/c1-2-17-9-11-19(12-10-17)28-24(31-22(34)18-7-4-3-5-8-18)32-23-29-20(15-21(33)30-23)16-35-25-26-13-6-14-27-25/h3-15H,2,16H2,1H3,(H3,28,29,30,31,32,33,34)

InChI Key

AQGUXOAYRLBXIO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07404065

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

485.57

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.655

Distribution Coefficient, logD

3.050

Water Solubility, LogSw

-3.80

Polar Surface Area

94.228

Acid Dissociation Constant (pKa)

6.92

Base Dissociation Constant (pKb)

2.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.00

Y021-1978 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with Y021-1978 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y021-1978?
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What is the minimum amount of Y021-1978 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y021-1978
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y021-1978
  • 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 Y021-1978 available by request