8018-2205 Screening compound: 2-[(5-benzyl-4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]-N~1~-(4-nitrophenyl)acetamide

8018-2205 Screening compound: 2-[(5-benzyl-4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]-N~1~-(4-nitrophenyl)acetamide
8018-2205 Screening compound: 2-[(5-benzyl-4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]-N~1~-(4-nitrophenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-2205
2-[(5-benzyl-4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]-N~1~-(4-nitrophenyl)acetamide

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

8018-2205

Molecular Formula

C20H18N4O4S (C20 H18 N4 O4 S)

Compound Name

2-[(5-benzyl-4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]-N~1~-(4-nitrophenyl)acetamide

IUPAC name

2-[(5-benzyl-4-methyl-6-oxo-16-dihydropyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide

SMILES

CC(N=C(N1)SCC(Nc(cc2)ccc2[N+]([O-])=O)=O)=C(Cc2ccccc2)C1=O

InChI

InChI=1S/C20H18N4O4S/c1-13-17(11-14-5-3-2-4-6-14)19(26)23-20(21-13)29-12-18(25)22-15-7-9-16(10-8-15)24(27)28/h2-10H,11-12H2,1H3,(H,22,25)(H,21,23,26)

InChI Key

FJZXTHSFHJBYCX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05838183

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.45

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.052

Distribution Coefficient, logD

2.968

Water Solubility, LogSw

-3.53

Polar Surface Area

90.412

Acid Dissociation Constant (pKa)

8.07

Base Dissociation Constant (pKb)

-0.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

8018-2205 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 8018-2205 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-2205?
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What is the minimum amount of 8018-2205 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-2205
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-2205
  • 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 8018-2205 available by request