V003-5991 Screening compound: 6-tert-butyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-({[4-(morpholine-4-carbonyl)phenyl]methyl}sulfanyl)pyrimidin-4-amine

V003-5991 Screening compound: 6-tert-butyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-({[4-(morpholine-4-carbonyl)phenyl]methyl}sulfanyl)pyrimidin-4-amine
V003-5991 Screening compound: 6-tert-butyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-({[4-(morpholine-4-carbonyl)phenyl]methyl}sulfanyl)pyrimidin-4-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound V003-5991
6-tert-butyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-({[4-(morpholine-4-carbonyl)phenyl]methyl}sulfanyl)pyrimidin-4-amine

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

V003-5991

Molecular Formula

C31H40N4O4S (C31 H40 N4 O4 S)

Compound Name

6-tert-butyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-({[4-(morpholine-4-carbonyl)phenyl]methyl}sulfanyl)pyrimidin-4-amine

IUPAC name

6-tert-butyl-N-[2-(34-dimethoxyphenyl)ethyl]-N-methyl-2-({[4-(morpholine-4-carbonyl)phenyl]methyl}sulfanyl)pyrimidin-4-amine

SMILES

CC(C)(C)c1nc(SCc(cc2)ccc2C(N2CCOCC2)=O)nc(N(C)CCc(cc2)cc(OC)c2OC)c1

InChI

InChI=1S/C31H40N4O4S/c1-31(2,3)27-20-28(34(4)14-13-22-9-12-25(37-5)26(19-22)38-6)33-30(32-27)40-21-23-7-10-24(11-8-23)29(36)35-15-17-39-18-16-35/h7-12,19-20H,13-18,21H2,1-6H3

InChI Key

HGHOJUONLBQJEI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19830067

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

564.75

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.747

Distribution Coefficient, logD

4.740

Water Solubility, LogSw

-4.59

Polar Surface Area

59.474

Acid Dissociation Constant (pKa)

22.01

Base Dissociation Constant (pKb)

5.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.20

V003-5991 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with V003-5991 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V003-5991?
Check Price and Availability of V003-5991, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of V003-5991 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V003-5991
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V003-5991
  • 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 V003-5991 available by request