C653-0549 Screening compound: methyl 4-(4-hydroxy-3-methoxyphenyl)-6-[(4-methylbenzenesulfonyl)methyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

C653-0549 Screening compound: methyl 4-(4-hydroxy-3-methoxyphenyl)-6-[(4-methylbenzenesulfonyl)methyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
C653-0549 Screening compound: methyl 4-(4-hydroxy-3-methoxyphenyl)-6-[(4-methylbenzenesulfonyl)methyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C653-0549
methyl 4-(4-hydroxy-3-methoxyphenyl)-6-[(4-methylbenzenesulfonyl)methyl]-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

C653-0549

Molecular Formula

C21H22N2O7S (C21 H22 N2 O7 S)

Compound Name

methyl 4-(4-hydroxy-3-methoxyphenyl)-6-[(4-methylbenzenesulfonyl)methyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

IUPAC name

methyl 4-(4-hydroxy-3-methoxyphenyl)-6-[(4-methylbenzenesulfonyl)methyl]-2-oxo-1234-tetrahydropyrimidine-5-carboxylate

SMILES

Cc(cc1)ccc1S(CC(NC(NC1c(cc2)cc(OC)c2O)=O)=C1C(OC)=O)(=O)=O

InChI

InChI=1S/C21H22N2O7S/c1-12-4-7-14(8-5-12)31(27,28)11-15-18(20(25)30-3)19(23-21(26)22-15)13-6-9-16(24)17(10-13)29-2/h4-10,19,24H,11H2,1-3H3,(H2,22,23,26)/t19-/m1/s1

InChI Key

AYWVTOONSPCCTH-LJQANCHMSA-N

MDL Number (MFCD)

MFCD08141406

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.48

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.654

Distribution Coefficient, logD

1.228

Water Solubility, LogSw

-2.34

Polar Surface Area

110.416

Acid Dissociation Constant (pKa)

7.18

Base Dissociation Constant (pKb)

-6.45

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.80

C653-0549 in Drug Discovery

Included in Screening Libraries

Carbonic Anhydrase II Library (4939 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 C653-0549 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C653-0549?
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What is the minimum amount of C653-0549 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C653-0549
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C653-0549
  • 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 C653-0549 available by request