8015-7955 Screening compound: ethyl 6-{[4-(2-cyanoethyl)piperazino]methyl}-4-(2,5-dimethylphenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

8015-7955 Screening compound: ethyl 6-{[4-(2-cyanoethyl)piperazino]methyl}-4-(2,5-dimethylphenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
8015-7955 Screening compound: ethyl 6-{[4-(2-cyanoethyl)piperazino]methyl}-4-(2,5-dimethylphenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8015-7955
ethyl 6-{[4-(2-cyanoethyl)piperazino]methyl}-4-(2,5-dimethylphenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

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

8015-7955

Molecular Formula

C23H31N5O3 (C23 H31 N5 O3)

Compound Name

ethyl 6-{[4-(2-cyanoethyl)piperazino]methyl}-4-(2,5-dimethylphenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

IUPAC name

ethyl 6-{[4-(2-cyanoethyl)piperazin-1-yl]methyl}-4-(25-dimethylphenyl)-2-oxo-1234-tetrahydropyrimidine-5-carboxylate

SMILES

CCOC(C(C(c1c(C)ccc(C)c1)N1)=C(CN2CCN(CCC#N)CC2)NC1=O)=O

InChI

InChI=1S/C23H31N5O3/c1-4-31-22(29)20-19(15-28-12-10-27(11-13-28)9-5-8-24)25-23(30)26-21(20)18-14-16(2)6-7-17(18)3/h6-7,14,21H,4-5,9-13,15H2,1-3H3,(H2,25,26,30)/t21-/m1/s1

InChI Key

NQLHADYDEXJROR-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD05258442

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.53

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.649

Distribution Coefficient, logD

1.649

Water Solubility, LogSw

-2.35

Polar Surface Area

82.067

Acid Dissociation Constant (pKa)

6.55

Base Dissociation Constant (pKb)

9.24

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.17

8015-7955 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8015-7955 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8015-7955?
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What is the minimum amount of 8015-7955 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8015-7955
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8015-7955
  • 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 8015-7955 available by request