C679-1945 Screening compound: (5Z)-1-(4-chlorophenyl)-5-[(4-oxo-4H-chromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

C679-1945 Screening compound: (5Z)-1-(4-chlorophenyl)-5-[(4-oxo-4H-chromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
C679-1945 Screening compound: (5Z)-1-(4-chlorophenyl)-5-[(4-oxo-4H-chromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound C679-1945
(5Z)-1-(4-chlorophenyl)-5-[(4-oxo-4H-chromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

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

C679-1945

Molecular Formula

C20H11ClN2O5 (C20 H11 ClN2 O5)

Compound Name

(5Z)-1-(4-chlorophenyl)-5-[(4-oxo-4H-chromen-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

IUPAC name

(5Z)-1-(4-chlorophenyl)-5-[(4-oxo-4H-chromen-3-yl)methylidene]-13-diazinane-246-trione

SMILES

O=C1c(cccc2)c2OC=C1/C=C(/C(NC(N1c(cc2)ccc2Cl)=O)=O)\C1=O

InChI

InChI=1S/C20H11ClN2O5/c21-12-5-7-13(8-6-12)23-19(26)15(18(25)22-20(23)27)9-11-10-28-16-4-2-1-3-14(16)17(11)24/h1-10H,(H,22,25,27)

InChI Key

ZUEIYSISHUSEMB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06604349

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.77

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.568

Distribution Coefficient, logD

0.846

Water Solubility, LogSw

-3.73

Polar Surface Area

74.284

Acid Dissociation Constant (pKa)

5.69

Base Dissociation Constant (pKb)

-9.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

C679-1945 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 C679-1945 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C679-1945?
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What is the minimum amount of C679-1945 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C679-1945
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C679-1945
  • 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 C679-1945 available by request