V031-0578 Screening compound: isopropyl 4-{4-[(3,3-dimethylbutanoyl)amino]phenyl}-1-ethyl-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

V031-0578 Screening compound: isopropyl 4-{4-[(3,3-dimethylbutanoyl)amino]phenyl}-1-ethyl-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
V031-0578 Screening compound: isopropyl 4-{4-[(3,3-dimethylbutanoyl)amino]phenyl}-1-ethyl-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound V031-0578
isopropyl 4-{4-[(3,3-dimethylbutanoyl)amino]phenyl}-1-ethyl-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

V031-0578

Molecular Formula

C23H33N3O3S (C23 H33 N3 O3 S)

Compound Name

isopropyl 4-{4-[(3,3-dimethylbutanoyl)amino]phenyl}-1-ethyl-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

IUPAC name

propan-2-yl 4-[4-(33-dimethylbutanamido)phenyl]-1-ethyl-6-methyl-2-sulfanylidene-1234-tetrahydropyrimidine-5-carboxylate

SMILES

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

InChI

InChI=1S/C23H33N3O3S/c1-8-26-15(4)19(21(28)29-14(2)3)20(25-22(26)30)16-9-11-17(12-10-16)24-18(27)13-23(5,6)7/h9-12,14,20H,8,13H2,1-7H3,(H,24,27)(H,25,30)/t20-/m1/s1

InChI Key

SWBZUJFXCQZCJV-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD19726369

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

431.6

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

4.495

Distribution Coefficient, logD

4.495

Water Solubility, LogSw

-4.18

Polar Surface Area

58.054

Acid Dissociation Constant (pKa)

12.04

Base Dissociation Constant (pKb)

2.62

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.17

References: we are preparing a list of scientific research reports with V031-0578 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V031-0578?
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What is the minimum amount of V031-0578 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V031-0578
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V031-0578
  • 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 V031-0578 available by request