C925-0047 Screening compound: 2-[6-(4-bromophenyl)-2-(thiophen-2-yl)-2,3,4,5-tetrahydropyrimidin-4-yl]-6-methoxyphenol

C925-0047 Screening compound: 2-[6-(4-bromophenyl)-2-(thiophen-2-yl)-2,3,4,5-tetrahydropyrimidin-4-yl]-6-methoxyphenol
C925-0047 Screening compound: 2-[6-(4-bromophenyl)-2-(thiophen-2-yl)-2,3,4,5-tetrahydropyrimidin-4-yl]-6-methoxyphenol alternative view

Chemical Structure Depiction of ChemDiv screening compound C925-0047
2-[6-(4-bromophenyl)-2-(thiophen-2-yl)-2,3,4,5-tetrahydropyrimidin-4-yl]-6-methoxyphenol

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

C925-0047

Molecular Formula

C21H19BrN2O2S (C21 H19 BrN2 O2 S)

Compound Name

2-[6-(4-bromophenyl)-2-(thiophen-2-yl)-2,3,4,5-tetrahydropyrimidin-4-yl]-6-methoxyphenol

IUPAC name

2-[6-(4-bromophenyl)-2-(thiophen-2-yl)-2345-tetrahydropyrimidin-4-yl]-6-methoxyphenol

SMILES

COc1cccc(C(C2)NC(c3cccs3)N=C2c(cc2)ccc2Br)c1O

InChI

InChI=1S/C21H19BrN2O2S/c1-26-18-5-2-4-15(20(18)25)17-12-16(13-7-9-14(22)10-8-13)23-21(24-17)19-6-3-11-27-19/h2-11,17,21,24-25H,12H2,1H3

InChI Key

KXGWTCMRQLGIFB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14809222

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.36

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.306

Distribution Coefficient, logD

4.905

Water Solubility, LogSw

-5.37

Polar Surface Area

44.742

Acid Dissociation Constant (pKa)

10.27

Base Dissociation Constant (pKb)

7.58

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

19.00

C925-0047 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C925-0047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C925-0047?
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What is the minimum amount of C925-0047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C925-0047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C925-0047
  • 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 C925-0047 available by request