3591-0092 Screening compound: 4-(4-bromophenyl)-N-(2,3-dimethylphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxamide

3591-0092 Screening compound: 4-(4-bromophenyl)-N-(2,3-dimethylphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxamide
3591-0092 Screening compound: 4-(4-bromophenyl)-N-(2,3-dimethylphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3591-0092
4-(4-bromophenyl)-N-(2,3-dimethylphenyl)-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

3591-0092

Molecular Formula

C20H20BrN3OS (C20 H20 BrN3 OS)

Compound Name

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

IUPAC name

4-(4-bromophenyl)-N-(23-dimethylphenyl)-6-methyl-2-sulfanylidene-1234-tetrahydropyrimidine-5-carboxamide

SMILES

Cc1cccc(NC(C(C(c(cc2)ccc2Br)N2)=C(C)NC2=S)=O)c1C

InChI

InChI=1S/C20H20BrN3OS/c1-11-5-4-6-16(12(11)2)23-19(25)17-13(3)22-20(26)24-18(17)14-7-9-15(21)10-8-14/h4-10,18H,1-3H3,(H,23,25)(H2,22,24,26)/t18-/m0/s1

InChI Key

CBNKFNINLVHGIY-SFHVURJKSA-N

MDL Number (MFCD)

MFCD01949559

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.37

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.639

Distribution Coefficient, logD

4.619

Water Solubility, LogSw

-4.38

Polar Surface Area

45.068

Acid Dissociation Constant (pKa)

8.75

Base Dissociation Constant (pKb)

-1.98

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

References: we are preparing a list of scientific research reports with 3591-0092 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3591-0092?
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What is the minimum amount of 3591-0092 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3591-0092
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3591-0092
  • 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 3591-0092 available by request