3752-0042 Screening compound: 5-allyl-2-(isobutylsulfanyl)-6-methyl-4-pyrimidinol

3752-0042 Screening compound: 5-allyl-2-(isobutylsulfanyl)-6-methyl-4-pyrimidinol
3752-0042 Screening compound: 5-allyl-2-(isobutylsulfanyl)-6-methyl-4-pyrimidinol alternative view

Chemical Structure Depiction of ChemDiv screening compound 3752-0042
5-allyl-2-(isobutylsulfanyl)-6-methyl-4-pyrimidinol

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

3752-0042

Molecular Formula

C12H18N2OS (C12 H18 N2 OS)

Compound Name

5-allyl-2-(isobutylsulfanyl)-6-methyl-4-pyrimidinol

IUPAC name

6-methyl-2-[(2-methylpropyl)sulfanyl]-5-(prop-2-en-1-yl)pyrimidin-4-ol

SMILES

CC(C)CSc1nc(O)c(CC=C)c(C)n1

InChI

InChI=1S/C12H18N2OS/c1-5-6-10-9(4)13-12(14-11(10)15)16-7-8(2)3/h5,8H,1,6-7H2,2-4H3,(H,13,14,15)

InChI Key

QLJWXYPVDMXZMU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02232993

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

238.35

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.236

Distribution Coefficient, logD

3.162

Water Solubility, LogSw

-3.25

Polar Surface Area

35.069

Acid Dissociation Constant (pKa)

8.13

Base Dissociation Constant (pKb)

-0.66

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

3752-0042 in Drug Discovery

Included in Screening Libraries

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

Chelators targeting matrix metalloproteinases library (8930 compounds)

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Proteases
  • Kinases

References: we are preparing a list of scientific research reports with 3752-0042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3752-0042?
Check Price and Availability of 3752-0042, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 3752-0042 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3752-0042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3752-0042
  • 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 3752-0042 available by request