4281-0328 Screening compound: 4-[(1E)-2-{4-[(2-chloro-6-fluorophenyl)methoxy]-3,5-dimethoxyphenyl}ethenyl]-6-(trifluoromethyl)-1,2-dihydropyrimidin-2-one

4281-0328 Screening compound: 4-[(1E)-2-{4-[(2-chloro-6-fluorophenyl)methoxy]-3,5-dimethoxyphenyl}ethenyl]-6-(trifluoromethyl)-1,2-dihydropyrimidin-2-one
4281-0328 Screening compound: 4-[(1E)-2-{4-[(2-chloro-6-fluorophenyl)methoxy]-3,5-dimethoxyphenyl}ethenyl]-6-(trifluoromethyl)-1,2-dihydropyrimidin-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4281-0328
4-[(1E)-2-{4-[(2-chloro-6-fluorophenyl)methoxy]-3,5-dimethoxyphenyl}ethenyl]-6-(trifluoromethyl)-1,2-dihydropyrimidin-2-one

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

4281-0328

Molecular Formula

C22H17ClF4N2O4 (C22 H17 ClF4 N2 O4)

Compound Name

4-[(1E)-2-{4-[(2-chloro-6-fluorophenyl)methoxy]-3,5-dimethoxyphenyl}ethenyl]-6-(trifluoromethyl)-1,2-dihydropyrimidin-2-one

IUPAC name

4-[(1E)-2-{4-[(2-chloro-6-fluorophenyl)methoxy]-35-dimethoxyphenyl}ethenyl]-6-(trifluoromethyl)-12-dihydropyrimidin-2-one

SMILES

COc1cc(/C=C/C(C=C(C(F)(F)F)N2)=NC2=O)cc(OC)c1OCc(c(F)ccc1)c1Cl

InChI

InChI=1S/C22H17ClF4N2O4/c1-31-17-8-12(6-7-13-10-19(22(25,26)27)29-21(30)28-13)9-18(32-2)20(17)33-11-14-15(23)4-3-5-16(14)24/h3-10H,11H2,1-2H3,(H,28,29,30)

InChI Key

FXFTUUJCDBHFOR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03142337

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

484.83

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.135

Distribution Coefficient, logD

1.039

Water Solubility, LogSw

-5.73

Polar Surface Area

55.726

Acid Dissociation Constant (pKa)

3.30

Base Dissociation Constant (pKb)

2.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

4281-0328 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 4281-0328 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4281-0328?
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What is the minimum amount of 4281-0328 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4281-0328
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4281-0328
  • 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 4281-0328 available by request