8020-4602 Screening compound: methyl 4-(2,5-dimethylphenyl)-2-oxo-6-({[4-(trifluoromethyl)phenyl]amino}methyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate

8020-4602 Screening compound: methyl 4-(2,5-dimethylphenyl)-2-oxo-6-({[4-(trifluoromethyl)phenyl]amino}methyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
8020-4602 Screening compound: methyl 4-(2,5-dimethylphenyl)-2-oxo-6-({[4-(trifluoromethyl)phenyl]amino}methyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8020-4602
methyl 4-(2,5-dimethylphenyl)-2-oxo-6-({[4-(trifluoromethyl)phenyl]amino}methyl)-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

8020-4602

Molecular Formula

C22H22F3N3O3 (C22 H22 F3 N3 O3)

Compound Name

methyl 4-(2,5-dimethylphenyl)-2-oxo-6-({[4-(trifluoromethyl)phenyl]amino}methyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate

IUPAC name

methyl 4-(25-dimethylphenyl)-2-oxo-6-({[4-(trifluoromethyl)phenyl]amino}methyl)-1234-tetrahydropyrimidine-5-carboxylate

SMILES

Cc1cc(C(C(C(OC)=O)=C(CNc2ccc(C(F)(F)F)cc2)N2)NC2=O)c(C)cc1

InChI

InChI=1S/C22H22F3N3O3/c1-12-4-5-13(2)16(10-12)19-18(20(29)31-3)17(27-21(30)28-19)11-26-15-8-6-14(7-9-15)22(23,24)25/h4-10,19,26H,11H2,1-3H3,(H2,27,28,30)/t19-/m1/s1

InChI Key

QGQLQTRCQCZBFJ-LJQANCHMSA-N

MDL Number (MFCD)

MFCD06629955

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.43

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.499

Distribution Coefficient, logD

4.263

Water Solubility, LogSw

-4.28

Polar Surface Area

67.707

Acid Dissociation Constant (pKa)

7.54

Base Dissociation Constant (pKb)

5.05

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

8020-4602 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 8020-4602 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8020-4602?
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What is the minimum amount of 8020-4602 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8020-4602
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8020-4602
  • 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 8020-4602 available by request