2191-2798 Screening compound: (2E)-but-2-en-1-yl 6-methyl-4-(4-nitrophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

2191-2798 Screening compound: (2E)-but-2-en-1-yl 6-methyl-4-(4-nitrophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2191-2798 Screening compound: (2E)-but-2-en-1-yl 6-methyl-4-(4-nitrophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2191-2798
(2E)-but-2-en-1-yl 6-methyl-4-(4-nitrophenyl)-2-oxo-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

2191-2798

Molecular Formula

C16H17N3O5 (C16 H17 N3 O5)

Compound Name

(2E)-but-2-en-1-yl 6-methyl-4-(4-nitrophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

IUPAC name

(2E)-but-2-en-1-yl 6-methyl-4-(4-nitrophenyl)-2-oxo-1234-tetrahydropyrimidine-5-carboxylate

SMILES

C/C=C/COC(C(C(c(cc1)ccc1[N+]([O-])=O)N1)=C(C)NC1=O)=O

InChI

InChI=1S/C16H17N3O5/c1-3-4-9-24-15(20)13-10(2)17-16(21)18-14(13)11-5-7-12(8-6-11)19(22)23/h3-8,14H,9H2,1-2H3,(H2,17,18,21)/t14-/m0/s1

InChI Key

HLMBJUUXHYFVEF-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD01192508

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

331.33

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.017

Distribution Coefficient, logD

1.927

Water Solubility, LogSw

-2.63

Polar Surface Area

90.121

Acid Dissociation Constant (pKa)

8.04

Base Dissociation Constant (pKb)

-4.03

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

2191-2798 in Drug Discovery

Included in Screening Libraries

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 2191-2798 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2191-2798?
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What is the minimum amount of 2191-2798 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2191-2798
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2191-2798
  • 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 2191-2798 available by request