3591-0038 Screening compound: 4-(4-bromophenyl)-N-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxamide

3591-0038 Screening compound: 4-(4-bromophenyl)-N-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxamide
3591-0038 Screening compound: 4-(4-bromophenyl)-N-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3591-0038
4-(4-bromophenyl)-N-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxamide

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

3591-0038

Molecular Formula

C20H20BrN3O2S (C20 H20 BrN3 O2 S)

Compound Name

4-(4-bromophenyl)-N-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxamide

IUPAC name

4-(4-bromophenyl)-N-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-1234-tetrahydropyrimidine-5-carboxamide

SMILES

CCOc(cccc1)c1NC(C(C(c(cc1)ccc1Br)N1)=C(C)NC1=S)=O

InChI

InChI=1S/C20H20BrN3O2S/c1-3-26-16-7-5-4-6-15(16)23-19(25)17-12(2)22-20(27)24-18(17)13-8-10-14(21)11-9-13/h4-11,18H,3H2,1-2H3,(H,23,25)(H2,22,24,27)/t18-/m0/s1

InChI Key

IFGRCLOMSPQGNB-SFHVURJKSA-N

MDL Number (MFCD)

MFCD01953789

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.37

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.183

Distribution Coefficient, logD

4.158

Water Solubility, LogSw

-4.24

Polar Surface Area

52.278

Acid Dissociation Constant (pKa)

8.75

Base Dissociation Constant (pKb)

-1.34

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

References: we are preparing a list of scientific research reports with 3591-0038 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3591-0038?
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What is the minimum amount of 3591-0038 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3591-0038
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3591-0038
  • 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 3591-0038 available by request