C554-0081 Screening compound: methyl 7-(3-bromophenyl)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C554-0081 Screening compound: methyl 7-(3-bromophenyl)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
C554-0081 Screening compound: methyl 7-(3-bromophenyl)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C554-0081
methyl 7-(3-bromophenyl)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-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

C554-0081

Molecular Formula

C22H20BrN5O4 (C22 H20 BrN5 O4)

Compound Name

methyl 7-(3-bromophenyl)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

IUPAC name

methyl 7-(3-bromophenyl)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4H7H-[124]triazolo[15-a]pyrimidine-2-carboxylate

SMILES

CC(Nc1nc(C(OC)=O)nn1C1c2cccc(Br)c2)=C1C(Nc(cccc1)c1OC)=O

InChI

InChI=1S/C22H20BrN5O4/c1-12-17(20(29)25-15-9-4-5-10-16(15)31-2)18(13-7-6-8-14(23)11-13)28-22(24-12)26-19(27-28)21(30)32-3/h4-11,18H,1-3H3,(H,25,29)(H,24,26,27)/t18-/m0/s1

InChI Key

GMLACHWTJUZTCJ-SFHVURJKSA-N

MDL Number (MFCD)

MFCD14770160

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

498.34

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.035

Distribution Coefficient, logD

4.022

Water Solubility, LogSw

-4.19

Polar Surface Area

88.247

Acid Dissociation Constant (pKa)

8.92

Base Dissociation Constant (pKb)

-3.32

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.20

C554-0081 in Drug Discovery

Included in Screening Libraries

Antiviral HBV Library (10007 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with C554-0081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C554-0081?
Check Price and Availability of C554-0081, 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 C554-0081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C554-0081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C554-0081
  • 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 C554-0081 available by request