C191-0450 Screening compound: 3-{1-[2-(4-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl}-N-[(oxolan-2-yl)methyl]propanamide

C191-0450 Screening compound: 3-{1-[2-(4-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl}-N-[(oxolan-2-yl)methyl]propanamide
C191-0450 Screening compound: 3-{1-[2-(4-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl}-N-[(oxolan-2-yl)methyl]propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C191-0450
3-{1-[2-(4-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl}-N-[(oxolan-2-yl)methyl]propanamide

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

C191-0450

Molecular Formula

C26H28ClN3O7 (C26 H28 ClN3 O7)

Compound Name

3-{1-[2-(4-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl}-N-[(oxolan-2-yl)methyl]propanamide

IUPAC name

3-{1-[2-(4-chlorophenyl)-2-oxoethyl]-67-dimethoxy-24-dioxo-1234-tetrahydroquinazolin-3-yl}-N-[(oxolan-2-yl)methyl]propanamide

SMILES

COc(c(OC)c1)cc(C(N2CCC(NCC3OCCC3)=O)=O)c1N(CC(c(cc1)ccc1Cl)=O)C2=O

InChI

InChI=1S/C26H28ClN3O7/c1-35-22-12-19-20(13-23(22)36-2)30(15-21(31)16-5-7-17(27)8-6-16)26(34)29(25(19)33)10-9-24(32)28-14-18-4-3-11-37-18/h5-8,12-13,18H,3-4,9-11,14-15H2,1-2H3,(H,28,32)/t18-/m1/s1

InChI Key

BTDAAIOXWURYJB-GOSISDBHSA-N

MDL Number (MFCD)

MFCD14725132

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

529.98

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.290

Distribution Coefficient, logD

2.290

Water Solubility, LogSw

-3.62

Polar Surface Area

92.879

Acid Dissociation Constant (pKa)

13.86

Base Dissociation Constant (pKb)

-0.73

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.50

C191-0450 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

New Agro Library (44492 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C191-0450 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C191-0450?
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What is the minimum amount of C191-0450 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C191-0450
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C191-0450
  • 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 C191-0450 available by request