3028-4976 Screening compound: 2-phenylethyl 1,6-dimethyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate

3028-4976 Screening compound: 2-phenylethyl 1,6-dimethyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate
3028-4976 Screening compound: 2-phenylethyl 1,6-dimethyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3028-4976
2-phenylethyl 1,6-dimethyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate

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

3028-4976

Molecular Formula

C22H21F3N2O3 (C22 H21 F3 N2 O3)

Compound Name

2-phenylethyl 1,6-dimethyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate

IUPAC name

2-phenylethyl 16-dimethyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-1234-tetrahydropyrimidine-5-carboxylate

SMILES

CC(N(C)C(NC1c2ccc(C(F)(F)F)cc2)=O)=C1C(OCCc1ccccc1)=O

InChI

InChI=1S/C22H21F3N2O3/c1-14-18(20(28)30-13-12-15-6-4-3-5-7-15)19(26-21(29)27(14)2)16-8-10-17(11-9-16)22(23,24)25/h3-11,19H,12-13H2,1-2H3,(H,26,29)/t19-/m0/s1

InChI Key

LYQUHWQHGAMTIM-IBGZPJMESA-N

MDL Number (MFCD)

MFCD01825130

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.376

Distribution Coefficient, logD

4.373

Water Solubility, LogSw

-4.37

Polar Surface Area

48.451

Acid Dissociation Constant (pKa)

9.57

Base Dissociation Constant (pKb)

-4.39

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

3028-4976 in Drug Discovery

Included in Screening Libraries

Serine Proteases Inhibitors Library (32732 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Proteases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3028-4976 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3028-4976?
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What is the minimum amount of 3028-4976 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3028-4976
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3028-4976
  • 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 3028-4976 available by request