C487-0261 Screening compound: N-benzyl-1-({[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}methyl)-2,4-dioxo-3-(prop-2-en-1-yl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide

C487-0261 Screening compound: N-benzyl-1-({[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}methyl)-2,4-dioxo-3-(prop-2-en-1-yl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide
C487-0261 Screening compound: N-benzyl-1-({[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}methyl)-2,4-dioxo-3-(prop-2-en-1-yl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C487-0261
N-benzyl-1-({[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}methyl)-2,4-dioxo-3-(prop-2-en-1-yl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide

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

C487-0261

Molecular Formula

C29H32N4O4 (C29 H32 N4 O4)

Compound Name

N-benzyl-1-({[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}methyl)-2,4-dioxo-3-(prop-2-en-1-yl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide

IUPAC name

N-benzyl-1-({[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}methyl)-24-dioxo-3-(prop-2-en-1-yl)-1234-tetrahydroquinazoline-7-carboxamide

SMILES

C=CCN(C(c(ccc(C(NCc1ccccc1)=O)c1)c1N1CC(NCCC2=CCCCC2)=O)=O)C1=O

InChI

InChI=1S/C29H32N4O4/c1-2-17-32-28(36)24-14-13-23(27(35)31-19-22-11-7-4-8-12-22)18-25(24)33(29(32)37)20-26(34)30-16-15-21-9-5-3-6-10-21/h2,4,7-9,11-14,18H,1,3,5-6,10,15-17,19-20H2,(H,30,34)(H,31,35)

InChI Key

WEYZVNNINUYWQF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14761550

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

500.6

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.266

Distribution Coefficient, logD

3.266

Water Solubility, LogSw

-3.70

Polar Surface Area

80.435

Acid Dissociation Constant (pKa)

12.24

Base Dissociation Constant (pKb)

0.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.00

C487-0261 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 C487-0261 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C487-0261?
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What is the minimum amount of C487-0261 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C487-0261
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C487-0261
  • 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 C487-0261 available by request