C653-0515 Screening compound: methyl 6-[(3,4-dimethoxybenzenesulfonyl)methyl]-4-(4-hydroxyphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

C653-0515 Screening compound: methyl 6-[(3,4-dimethoxybenzenesulfonyl)methyl]-4-(4-hydroxyphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
C653-0515 Screening compound: methyl 6-[(3,4-dimethoxybenzenesulfonyl)methyl]-4-(4-hydroxyphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C653-0515
methyl 6-[(3,4-dimethoxybenzenesulfonyl)methyl]-4-(4-hydroxyphenyl)-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

C653-0515

Molecular Formula

C21H22N2O8S (C21 H22 N2 O8 S)

Compound Name

methyl 6-[(3,4-dimethoxybenzenesulfonyl)methyl]-4-(4-hydroxyphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

IUPAC name

methyl 6-[(34-dimethoxybenzenesulfonyl)methyl]-4-(4-hydroxyphenyl)-2-oxo-1234-tetrahydropyrimidine-5-carboxylate

SMILES

COC(C(C(c(cc1)ccc1O)N1)=C(CS(c(cc2)cc(OC)c2OC)(=O)=O)NC1=O)=O

InChI

InChI=1S/C21H22N2O8S/c1-29-16-9-8-14(10-17(16)30-2)32(27,28)11-15-18(20(25)31-3)19(23-21(26)22-15)12-4-6-13(24)7-5-12/h4-10,19,24H,11H2,1-3H3,(H2,22,23,26)/t19-/m1/s1

InChI Key

ILJJSQJZAZIKRB-LJQANCHMSA-N

MDL Number (MFCD)

MFCD08539824

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.48

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.809

Distribution Coefficient, logD

0.383

Water Solubility, LogSw

-2.14

Polar Surface Area

119.115

Acid Dissociation Constant (pKa)

7.18

Base Dissociation Constant (pKb)

-6.45

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.80

C653-0515 in Drug Discovery

Included in Screening Libraries

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 C653-0515 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C653-0515?
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What is the minimum amount of C653-0515 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C653-0515
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C653-0515
  • 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 C653-0515 available by request