D490-0913 Screening compound: 4-(4-chlorophenyl)-2-{[2-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanyl}-6-oxo-1,6-dihydropyrimidine-5-carbonitrile

D490-0913 Screening compound: 4-(4-chlorophenyl)-2-{[2-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanyl}-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
D490-0913 Screening compound: 4-(4-chlorophenyl)-2-{[2-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanyl}-6-oxo-1,6-dihydropyrimidine-5-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound D490-0913
4-(4-chlorophenyl)-2-{[2-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanyl}-6-oxo-1,6-dihydropyrimidine-5-carbonitrile

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

D490-0913

Molecular Formula

C22H15ClN4O4S (C22 H15 ClN4 O4 S)

Compound Name

4-(4-chlorophenyl)-2-{[2-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanyl}-6-oxo-1,6-dihydropyrimidine-5-carbonitrile

IUPAC name

4-(4-chlorophenyl)-2-{[2-(2-methyl-3-oxo-34-dihydro-2H-14-benzoxazin-6-yl)-2-oxoethyl]sulfanyl}-6-oxo-16-dihydropyrimidine-5-carbonitrile

SMILES

CC1Oc(ccc(C(CSC(NC2=O)=NC(c(cc3)ccc3Cl)=C2C#N)=O)c2)c2NC1=O

InChI

InChI=1S/C22H15ClN4O4S/c1-11-20(29)25-16-8-13(4-7-18(16)31-11)17(28)10-32-22-26-19(15(9-24)21(30)27-22)12-2-5-14(23)6-3-12/h2-8,11H,10H2,1H3,(H,25,29)(H,26,27,30)/t11-/m1/s1

InChI Key

KGOPTAJBRYUEOO-LLVKDONJSA-N

MDL Number (MFCD)

MFCD10090463

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

466.9

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.335

Distribution Coefficient, logD

-0.070

Water Solubility, LogSw

-3.87

Polar Surface Area

97.294

Acid Dissociation Constant (pKa)

3.99

Base Dissociation Constant (pKb)

1.78

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

13.60

D490-0913 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

KRAS-Targeted Library (16000 compounds)

Targeted Diversity Library (40567 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with D490-0913 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of D490-0913 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D490-0913
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D490-0913
  • 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 D490-0913 available by request