8018-4006 Screening compound: 6-(2-methoxyphenyl)-1-methyl-4-(3-nitrophenyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-2,5-dione

8018-4006 Screening compound: 6-(2-methoxyphenyl)-1-methyl-4-(3-nitrophenyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-2,5-dione
8018-4006 Screening compound: 6-(2-methoxyphenyl)-1-methyl-4-(3-nitrophenyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-2,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-4006
6-(2-methoxyphenyl)-1-methyl-4-(3-nitrophenyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-2,5-dione

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

8018-4006

Molecular Formula

C20H18N4O5 (C20 H18 N4 O5)

Compound Name

6-(2-methoxyphenyl)-1-methyl-4-(3-nitrophenyl)-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-2,5-dione

IUPAC name

6-(2-methoxyphenyl)-1-methyl-4-(3-nitrophenyl)-1H2H3H4H5H6H7H-pyrrolo[34-d]pyrimidine-25-dione

SMILES

CN(C(CN1c(cccc2)c2OC)=C(C(c2cccc([N+]([O-])=O)c2)N2)C1=O)C2=O

InChI

InChI=1S/C20H18N4O5/c1-22-15-11-23(14-8-3-4-9-16(14)29-2)19(25)17(15)18(21-20(22)26)12-6-5-7-13(10-12)24(27)28/h3-10,18H,11H2,1-2H3,(H,21,26)/t18-/m1/s1

InChI Key

BJRYDWOJJLEOGL-GOSISDBHSA-N

MDL Number (MFCD)

MFCD07640265

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.39

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.144

Distribution Coefficient, logD

0.970

Water Solubility, LogSw

-2.90

Polar Surface Area

84.767

Acid Dissociation Constant (pKa)

6.26

Base Dissociation Constant (pKb)

-1.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

8018-4006 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8018-4006 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-4006?
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What is the minimum amount of 8018-4006 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-4006
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-4006
  • 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 8018-4006 available by request