C191-0451 Screening compound: 4-(1-{[(3-fluoro-4-methylphenyl)carbamoyl]methyl}-6,7-dimethoxy-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-N-(2-methoxyethyl)butanamide

C191-0451 Screening compound: 4-(1-{[(3-fluoro-4-methylphenyl)carbamoyl]methyl}-6,7-dimethoxy-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-N-(2-methoxyethyl)butanamide
C191-0451 Screening compound: 4-(1-{[(3-fluoro-4-methylphenyl)carbamoyl]methyl}-6,7-dimethoxy-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-N-(2-methoxyethyl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C191-0451
4-(1-{[(3-fluoro-4-methylphenyl)carbamoyl]methyl}-6,7-dimethoxy-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-N-(2-methoxyethyl)butanamide

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

C191-0451

Molecular Formula

C26H31FN4O7 (C26 H31 FN4 O7)

Compound Name

4-(1-{[(3-fluoro-4-methylphenyl)carbamoyl]methyl}-6,7-dimethoxy-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-N-(2-methoxyethyl)butanamide

IUPAC name

4-(1-{[(3-fluoro-4-methylphenyl)carbamoyl]methyl}-67-dimethoxy-24-dioxo-1234-tetrahydroquinazolin-3-yl)-N-(2-methoxyethyl)butanamide

SMILES

Cc(ccc(NC(CN(c(cc(c(OC)c1)OC)c1C(N1CCCC(NCCOC)=O)=O)C1=O)=O)c1)c1F

InChI

InChI=1S/C26H31FN4O7/c1-16-7-8-17(12-19(16)27)29-24(33)15-31-20-14-22(38-4)21(37-3)13-18(20)25(34)30(26(31)35)10-5-6-23(32)28-9-11-36-2/h7-8,12-14H,5-6,9-11,15H2,1-4H3,(H,28,32)(H,29,33)

InChI Key

NKMWPVBBXQQCSJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14725133

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

530.55

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

2.026

Distribution Coefficient, logD

2.026

Water Solubility, LogSw

-2.96

Polar Surface Area

102.582

Acid Dissociation Constant (pKa)

10.84

Base Dissociation Constant (pKb)

2.68

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.50

C191-0451 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with C191-0451 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C191-0451?
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What is the minimum amount of C191-0451 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C191-0451
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C191-0451
  • 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 C191-0451 available by request