D077-0199 Screening compound: methyl 2-[5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,6H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate

D077-0199 Screening compound: methyl 2-[5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,6H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate
D077-0199 Screening compound: methyl 2-[5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,6H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound D077-0199
methyl 2-[5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,6H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate

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

D077-0199

Molecular Formula

C22H18ClN3O4 (C22 H18 ClN3 O4)

Compound Name

methyl 2-[5-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,6H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate

IUPAC name

methyl 2-[5-(4-chlorophenyl)-13-dimethyl-24-dioxo-1H2H3H4H6H-pyrrolo[34-d]pyrimidin-6-yl]benzoate

SMILES

CN(c(c(C(N1C)=O)c2-c(cc3)ccc3Cl)cn2-c(cccc2)c2C(OC)=O)C1=O

InChI

InChI=1S/C22H18ClN3O4/c1-24-17-12-26(16-7-5-4-6-15(16)21(28)30-3)19(13-8-10-14(23)11-9-13)18(17)20(27)25(2)22(24)29/h4-12H,1-3H3

InChI Key

VZKDNPXYYMBSBI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14811741

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

423.86

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.929

Distribution Coefficient, logD

3.929

Water Solubility, LogSw

-4.82

Polar Surface Area

53.660

Acid Dissociation Constant (pKa)

32.16

Base Dissociation Constant (pKb)

-4.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

D077-0199 in Drug Discovery

Included in Screening Libraries

Cardiovascular Library (22201 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular

References: we are preparing a list of scientific research reports with D077-0199 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D077-0199?
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What is the minimum amount of D077-0199 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D077-0199
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D077-0199
  • 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 D077-0199 available by request