D058-0075 Screening compound: 5-benzyl-6-methyl-2-{[(6-nitro-1H-1,3-benzodiazol-2-yl)methyl]sulfanyl}-3,4-dihydropyrimidin-4-one

D058-0075 Screening compound: 5-benzyl-6-methyl-2-{[(6-nitro-1H-1,3-benzodiazol-2-yl)methyl]sulfanyl}-3,4-dihydropyrimidin-4-one
D058-0075 Screening compound: 5-benzyl-6-methyl-2-{[(6-nitro-1H-1,3-benzodiazol-2-yl)methyl]sulfanyl}-3,4-dihydropyrimidin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D058-0075
5-benzyl-6-methyl-2-{[(6-nitro-1H-1,3-benzodiazol-2-yl)methyl]sulfanyl}-3,4-dihydropyrimidin-4-one

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

D058-0075

Molecular Formula

C20H17N5O3S (C20 H17 N5 O3 S)

Compound Name

5-benzyl-6-methyl-2-{[(6-nitro-1H-1,3-benzodiazol-2-yl)methyl]sulfanyl}-3,4-dihydropyrimidin-4-one

IUPAC name

5-benzyl-6-methyl-2-{[(6-nitro-1H-13-benzodiazol-2-yl)methyl]sulfanyl}-34-dihydropyrimidin-4-one

SMILES

CC(N=C(N1)SCc2nc(ccc([N+]([O-])=O)c3)c3[nH]2)=C(Cc2ccccc2)C1=O

InChI

InChI=1S/C20H17N5O3S/c1-12-15(9-13-5-3-2-4-6-13)19(26)24-20(21-12)29-11-18-22-16-8-7-14(25(27)28)10-17(16)23-18/h2-8,10H,9,11H2,1H3,(H,22,23)(H,21,24,26)

InChI Key

KJNCPLQVVFUDFJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05838163

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.45

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.681

Distribution Coefficient, logD

3.581

Water Solubility, LogSw

-4.07

Polar Surface Area

87.544

Acid Dissociation Constant (pKa)

7.99

Base Dissociation Constant (pKb)

1.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

D058-0075 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 D058-0075 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D058-0075?
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What is the minimum amount of D058-0075 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D058-0075
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D058-0075
  • 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 D058-0075 available by request