4130-5852 Screening compound: 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[4-(propan-2-yl)phenyl]acetamide

4130-5852 Screening compound: 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[4-(propan-2-yl)phenyl]acetamide
4130-5852 Screening compound: 2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[4-(propan-2-yl)phenyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4130-5852
2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[4-(propan-2-yl)phenyl]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

4130-5852

Molecular Formula

C18H21N5O3 (C18 H21 N5 O3)

Compound Name

2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[4-(propan-2-yl)phenyl]acetamide

IUPAC name

2-(13-dimethyl-26-dioxo-2367-tetrahydro-1H-purin-7-yl)-N-[4-(propan-2-yl)phenyl]acetamide

SMILES

CC(C)c(cc1)ccc1NC(Cn1c(C(N(C)C(N2C)=O)=O)c2nc1)=O

InChI

InChI=1S/C18H21N5O3/c1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3/h5-8,10-11H,9H2,1-4H3,(H,20,24)

InChI Key

HEQDZPHDVAOBLN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02007349

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

355.4

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.345

Distribution Coefficient, logD

2.345

Water Solubility, LogSw

-2.97

Polar Surface Area

66.110

Acid Dissociation Constant (pKa)

12.45

Base Dissociation Constant (pKb)

0.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

4130-5852 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

CNS targets activity set (6557 compounds)

Cardiovascular Library (22201 compounds)

Human Ion Channels Annotated Library (353 compounds)

Therapeutical Diversity Annotated Library (7563 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cardiovascular

References: we are preparing a list of scientific research reports with 4130-5852 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4130-5852?
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What is the minimum amount of 4130-5852 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4130-5852
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4130-5852
  • 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 4130-5852 available by request