8018-1186 Screening compound: ethyl 6-({N-[(2H-1,3-benzodioxol-5-yl)methyl]4-fluorobenzenesulfonamido}methyl)-4-(4-methoxyphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

8018-1186 Screening compound: ethyl 6-({N-[(2H-1,3-benzodioxol-5-yl)methyl]4-fluorobenzenesulfonamido}methyl)-4-(4-methoxyphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
8018-1186 Screening compound: ethyl 6-({N-[(2H-1,3-benzodioxol-5-yl)methyl]4-fluorobenzenesulfonamido}methyl)-4-(4-methoxyphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-1186
ethyl 6-({N-[(2H-1,3-benzodioxol-5-yl)methyl]4-fluorobenzenesulfonamido}methyl)-4-(4-methoxyphenyl)-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

8018-1186

Molecular Formula

C29H28FN3O8S (C29 H28 FN3 O8 S)

Compound Name

ethyl 6-({N-[(2H-1,3-benzodioxol-5-yl)methyl]4-fluorobenzenesulfonamido}methyl)-4-(4-methoxyphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

IUPAC name

ethyl 6-({N-[(2H-13-benzodioxol-5-yl)methyl]4-fluorobenzenesulfonamido}methyl)-4-(4-methoxyphenyl)-2-oxo-1234-tetrahydropyrimidine-5-carboxylate

SMILES

CCOC(C(C(c(cc1)ccc1OC)N1)=C(CN(Cc(cc2)cc3c2OCO3)S(c(cc2)ccc2F)(=O)=O)NC1=O)=O

InChI

InChI=1S/C29H28FN3O8S/c1-3-39-28(34)26-23(31-29(35)32-27(26)19-5-9-21(38-2)10-6-19)16-33(42(36,37)22-11-7-20(30)8-12-22)15-18-4-13-24-25(14-18)41-17-40-24/h4-14,27H,3,15-17H2,1-2H3,(H2,31,32,35)/t27-/m1/s1

InChI Key

KRRSZICSCRKSCH-HHHXNRCGSA-N

MDL Number (MFCD)

MFCD07022727

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

597.62

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

3.969

Distribution Coefficient, logD

2.248

Water Solubility, LogSw

-4.06

Polar Surface Area

112.815

Acid Dissociation Constant (pKa)

5.69

Base Dissociation Constant (pKb)

-3.21

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

24.10

8018-1186 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8018-1186 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-1186?
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What is the minimum amount of 8018-1186 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-1186
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-1186
  • 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 8018-1186 available by request