C431-0018 Screening compound: 6,7-dimethoxy-4-{[(pyridin-3-yl)methyl]amino}-1,2-dihydroquinazoline-2-thione

C431-0018 Screening compound: 6,7-dimethoxy-4-{[(pyridin-3-yl)methyl]amino}-1,2-dihydroquinazoline-2-thione
C431-0018 Screening compound: 6,7-dimethoxy-4-{[(pyridin-3-yl)methyl]amino}-1,2-dihydroquinazoline-2-thione alternative view

Chemical Structure Depiction of ChemDiv screening compound C431-0018
6,7-dimethoxy-4-{[(pyridin-3-yl)methyl]amino}-1,2-dihydroquinazoline-2-thione

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

C431-0018

Molecular Formula

C16H16N4O2S (C16 H16 N4 O2 S)

Compound Name

6,7-dimethoxy-4-{[(pyridin-3-yl)methyl]amino}-1,2-dihydroquinazoline-2-thione

IUPAC name

67-dimethoxy-4-{[(pyridin-3-yl)methyl]amino}-12-dihydroquinazoline-2-thione

SMILES

COc(c(OC)c1)cc(C(NCc2cnccc2)=N2)c1NC2=S

InChI

InChI=1S/C16H16N4O2S/c1-21-13-6-11-12(7-14(13)22-2)19-16(23)20-15(11)18-9-10-4-3-5-17-8-10/h3-8H,9H2,1-2H3,(H2,18,19,20,23)

InChI Key

IKMMIBKGQNYPEZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14757095

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

328.39

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.235

Distribution Coefficient, logD

-0.635

Water Solubility, LogSw

-1.89

Polar Surface Area

55.841

Acid Dissociation Constant (pKa)

12.53

Base Dissociation Constant (pKb)

6.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.80

C431-0018 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

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

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with C431-0018 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C431-0018?
Check Price and Availability of C431-0018, 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 C431-0018 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C431-0018
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C431-0018
  • 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 C431-0018 available by request