4861-0045 Screening compound: 1,3-dimethyl-5-nitro-6-[(1E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

4861-0045 Screening compound: 1,3-dimethyl-5-nitro-6-[(1E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
4861-0045 Screening compound: 1,3-dimethyl-5-nitro-6-[(1E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4861-0045
1,3-dimethyl-5-nitro-6-[(1E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

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

4861-0045

Molecular Formula

C17H19N3O7 (C17 H19 N3 O7)

Compound Name

1,3-dimethyl-5-nitro-6-[(1E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

IUPAC name

13-dimethyl-5-nitro-6-[(1E)-2-(234-trimethoxyphenyl)ethenyl]-1234-tetrahydropyrimidine-24-dione

SMILES

CN(C(/C=C/c(ccc(OC)c1OC)c1OC)=C(C(N1C)=O)[N+]([O-])=O)C1=O

InChI

InChI=1S/C17H19N3O7/c1-18-11(13(20(23)24)16(21)19(2)17(18)22)8-6-10-7-9-12(25-3)15(27-5)14(10)26-4/h6-9H,1-5H3

InChI Key

QBCYTXJGIYVNER-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02923229

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

377.35

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.263

Distribution Coefficient, logD

2.263

Water Solubility, LogSw

-2.67

Polar Surface Area

88.296

Acid Dissociation Constant (pKa)

32.75

Base Dissociation Constant (pKb)

-7.29

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.40

4861-0045 in Drug Discovery

Included in Screening Libraries

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 4861-0045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4861-0045?
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What is the minimum amount of 4861-0045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4861-0045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4861-0045
  • 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 4861-0045 available by request