V004-9459 Screening compound: 2-methylpropyl 1-ethyl-4-[4-(2-ethylhexanamido)phenyl]-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate

V004-9459 Screening compound: 2-methylpropyl 1-ethyl-4-[4-(2-ethylhexanamido)phenyl]-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
V004-9459 Screening compound: 2-methylpropyl 1-ethyl-4-[4-(2-ethylhexanamido)phenyl]-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound V004-9459
2-methylpropyl 1-ethyl-4-[4-(2-ethylhexanamido)phenyl]-6-methyl-2-sulfanylidene-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

V004-9459

Molecular Formula

C26H39N3O3S (C26 H39 N3 O3 S)

Compound Name

2-methylpropyl 1-ethyl-4-[4-(2-ethylhexanamido)phenyl]-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate

IUPAC name

2-methylpropyl 1-ethyl-4-[4-(2-ethylhexanamido)phenyl]-6-methyl-2-sulfanylidene-1234-tetrahydropyrimidine-5-carboxylate

SMILES

CCCCC(CC)C(Nc1ccc(C(C(C(OCC(C)C)=O)=C(C)N2CC)NC2=S)cc1)=O

InChI

InChI=1S/C26H39N3O3S/c1-7-10-11-19(8-2)24(30)27-21-14-12-20(13-15-21)23-22(25(31)32-16-17(4)5)18(6)29(9-3)26(33)28-23/h12-15,17,19,23H,7-11,16H2,1-6H3,(H,27,30)(H,28,33)

InChI Key

XMCQGQXDEQFSIP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19726466

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

473.68

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.632

Distribution Coefficient, logD

5.632

Water Solubility, LogSw

-5.34

Polar Surface Area

58.964

Acid Dissociation Constant (pKa)

12.04

Base Dissociation Constant (pKb)

2.25

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

57.70

References: we are preparing a list of scientific research reports with V004-9459 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V004-9459?
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What is the minimum amount of V004-9459 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V004-9459
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V004-9459
  • 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 V004-9459 available by request