4071-0050 Screening compound: 6-[(1E)-2-[4-(heptyloxy)phenyl]ethenyl]-1,3-dimethyl-5-nitro-1,2,3,4-tetrahydropyrimidine-2,4-dione

4071-0050 Screening compound: 6-[(1E)-2-[4-(heptyloxy)phenyl]ethenyl]-1,3-dimethyl-5-nitro-1,2,3,4-tetrahydropyrimidine-2,4-dione
4071-0050 Screening compound: 6-[(1E)-2-[4-(heptyloxy)phenyl]ethenyl]-1,3-dimethyl-5-nitro-1,2,3,4-tetrahydropyrimidine-2,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4071-0050
6-[(1E)-2-[4-(heptyloxy)phenyl]ethenyl]-1,3-dimethyl-5-nitro-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

4071-0050

Molecular Formula

C21H27N3O5 (C21 H27 N3 O5)

Compound Name

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

IUPAC name

6-[(1E)-2-[4-(heptyloxy)phenyl]ethenyl]-13-dimethyl-5-nitro-1234-tetrahydropyrimidine-24-dione

SMILES

CCCCCCCOc1ccc(/C=C/C(N(C)C(N(C)C2=O)=O)=C2[N+]([O-])=O)cc1

InChI

InChI=1S/C21H27N3O5/c1-4-5-6-7-8-15-29-17-12-9-16(10-13-17)11-14-18-19(24(27)28)20(25)23(3)21(26)22(18)2/h9-14H,4-8,15H2,1-3H3

InChI Key

MXRODFZEQZGCQA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06019364

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

401.46

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.444

Distribution Coefficient, logD

5.444

Water Solubility, LogSw

-5.23

Polar Surface Area

72.649

Acid Dissociation Constant (pKa)

27.86

Base Dissociation Constant (pKb)

-7.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.90

References: we are preparing a list of scientific research reports with 4071-0050 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4071-0050?
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What is the minimum amount of 4071-0050 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4071-0050
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4071-0050
  • 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 4071-0050 available by request