V031-0590 Screening compound: ISOPROPYL 1-ETHYL-4-(4-{[2-(4-FLUOROPHENYL)ACETYL]AMINO}PHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDRO-5-PYRIMIDINECARBOXYLATE

V031-0590 Screening compound: ISOPROPYL 1-ETHYL-4-(4-{[2-(4-FLUOROPHENYL)ACETYL]AMINO}PHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDRO-5-PYRIMIDINECARBOXYLATE
V031-0590 Screening compound: ISOPROPYL 1-ETHYL-4-(4-{[2-(4-FLUOROPHENYL)ACETYL]AMINO}PHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDRO-5-PYRIMIDINECARBOXYLATE alternative view

Chemical Structure Depiction of ChemDiv screening compound V031-0590
ISOPROPYL 1-ETHYL-4-(4-{[2-(4-FLUOROPHENYL)ACETYL]AMINO}PHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDRO-5-PYRIMIDINECARBOXYLATE

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

V031-0590

Molecular Formula

C25H28FN3O3S (C25 H28 FN3 O3 S)

Compound Name

ISOPROPYL 1-ETHYL-4-(4-{[2-(4-FLUOROPHENYL)ACETYL]AMINO}PHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDRO-5-PYRIMIDINECARBOXYLATE

IUPAC name

n/a

SMILES

CCN(C(C)=C(C(c(cc1)ccc1NC(Cc(cc1)ccc1F)=O)N1)C(OC(C)C)=O)C1=S

InChI

InChI=1S/C25H28FN3O3S/c1-5-29-16(4)22(24(31)32-15(2)3)23(28-25(29)33)18-8-12-20(13-9-18)27-21(30)14-17-6-10-19(26)11-7-17/h6-13,15,23H,5,14H2,1-4H3,(H,27,30)(H,28,33)/t23-/m1/s1

InChI Key

PNXOWIPKUVFXMD-HSZRJFAPSA-N

MDL Number (MFCD)

MFCD19731239

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

469.58

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.181

Distribution Coefficient, logD

4.181

Water Solubility, LogSw

-4.12

Polar Surface Area

57.782

Acid Dissociation Constant (pKa)

12.04

Base Dissociation Constant (pKb)

1.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.00

V031-0590 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with V031-0590 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V031-0590?
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What is the minimum amount of V031-0590 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V031-0590
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V031-0590
  • 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 V031-0590 available by request