8018-6957 Screening compound: 6-(3,5-dimethylphenyl)-4-(4-hydroxyphenyl)-1-methyl-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-2,5-dione

8018-6957 Screening compound: 6-(3,5-dimethylphenyl)-4-(4-hydroxyphenyl)-1-methyl-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-2,5-dione
8018-6957 Screening compound: 6-(3,5-dimethylphenyl)-4-(4-hydroxyphenyl)-1-methyl-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-2,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-6957
6-(3,5-dimethylphenyl)-4-(4-hydroxyphenyl)-1-methyl-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

8018-6957

Molecular Formula

C21H21N3O3 (C21 H21 N3 O3)

Compound Name

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

IUPAC name

6-(35-dimethylphenyl)-4-(4-hydroxyphenyl)-1-methyl-1H2H3H4H5H6H7H-pyrrolo[34-d]pyrimidine-25-dione

SMILES

Cc1cc(N(CC(N2C)=C3C(c(cc4)ccc4O)NC2=O)C3=O)cc(C)c1

InChI

InChI=1S/C21H21N3O3/c1-12-8-13(2)10-15(9-12)24-11-17-18(20(24)26)19(22-21(27)23(17)3)14-4-6-16(25)7-5-14/h4-10,19,25H,11H2,1-3H3,(H,22,27)/t19-/m0/s1

InChI Key

WHBLMKHBIWGYNE-IBGZPJMESA-N

MDL Number (MFCD)

MFCD08142550

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

363.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.761

Distribution Coefficient, logD

2.729

Water Solubility, LogSw

-2.90

Polar Surface Area

61.673

Acid Dissociation Constant (pKa)

8.51

Base Dissociation Constant (pKb)

-2.26

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.80

8018-6957 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 8018-6957 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-6957?
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What is the minimum amount of 8018-6957 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-6957
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-6957
  • 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 8018-6957 available by request