8013-2702 Screening compound: 1-(4-CHLOROPHENYL)-7-(3-METHOXYPHENYL)-5,5-BIS(TRIFLUOROMETHYL)-5,8-DIHYDROPYRIMIDO[4,5-D]PYRIMIDINE-2,4(1H,3H)-DIONE

8013-2702 Screening compound: 1-(4-CHLOROPHENYL)-7-(3-METHOXYPHENYL)-5,5-BIS(TRIFLUOROMETHYL)-5,8-DIHYDROPYRIMIDO[4,5-D]PYRIMIDINE-2,4(1H,3H)-DIONE
8013-2702 Screening compound: 1-(4-CHLOROPHENYL)-7-(3-METHOXYPHENYL)-5,5-BIS(TRIFLUOROMETHYL)-5,8-DIHYDROPYRIMIDO[4,5-D]PYRIMIDINE-2,4(1H,3H)-DIONE alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-2702
1-(4-CHLOROPHENYL)-7-(3-METHOXYPHENYL)-5,5-BIS(TRIFLUOROMETHYL)-5,8-DIHYDROPYRIMIDO[4,5-D]PYRIMIDINE-2,4(1H,3H)-DIONE

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

8013-2702

Molecular Formula

C21H13ClF6N4O3 (C21 H13 ClF6 N4 O3)

Compound Name

1-(4-CHLOROPHENYL)-7-(3-METHOXYPHENYL)-5,5-BIS(TRIFLUOROMETHYL)-5,8-DIHYDROPYRIMIDO[4,5-D]PYRIMIDINE-2,4(1H,3H)-DIONE

IUPAC name

n/a

SMILES

COc1cccc(C(N2)=NC(C(F)(F)F)(C(F)(F)F)C(C(N3)=O)=C2N(c(cc2)ccc2Cl)C3=O)c1

InChI

InChI=1S/C21H13ClF6N4O3/c1-35-13-4-2-3-10(9-13)15-29-16-14(19(31-15,20(23,24)25)21(26,27)28)17(33)30-18(34)32(16)12-7-5-11(22)6-8-12/h2-9H,1H3,(H,29,31)(H,30,33,34)

InChI Key

CAUAFWWOMUGIMM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03764100

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

518.8

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.646

Distribution Coefficient, logD

4.620

Water Solubility, LogSw

-5.02

Polar Surface Area

69.271

Acid Dissociation Constant (pKa)

8.62

Base Dissociation Constant (pKb)

2.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

8013-2702 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 8013-2702 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-2702?
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What is the minimum amount of 8013-2702 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-2702
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-2702
  • 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 8013-2702 available by request