7591-0213 Screening compound: 1,3-dimethyl-7-(3-methylphenyl)-5,5-bis(trifluoromethyl)-1H,2H,3H,4H,5H,8H-pyrimido[4,5-d][1,3]diazine-2,4-dione

7591-0213 Screening compound: 1,3-dimethyl-7-(3-methylphenyl)-5,5-bis(trifluoromethyl)-1H,2H,3H,4H,5H,8H-pyrimido[4,5-d][1,3]diazine-2,4-dione
7591-0213 Screening compound: 1,3-dimethyl-7-(3-methylphenyl)-5,5-bis(trifluoromethyl)-1H,2H,3H,4H,5H,8H-pyrimido[4,5-d][1,3]diazine-2,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 7591-0213
1,3-dimethyl-7-(3-methylphenyl)-5,5-bis(trifluoromethyl)-1H,2H,3H,4H,5H,8H-pyrimido[4,5-d][1,3]diazine-2,4-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

7591-0213

Molecular Formula

C17H14F6N4O2 (C17 H14 F6 N4 O2)

Compound Name

1,3-dimethyl-7-(3-methylphenyl)-5,5-bis(trifluoromethyl)-1H,2H,3H,4H,5H,8H-pyrimido[4,5-d][1,3]diazine-2,4-dione

IUPAC name

13-dimethyl-7-(3-methylphenyl)-55-bis(trifluoromethyl)-1H2H3H4H5H8H-pyrimido[45-d][13]diazine-24-dione

SMILES

Cc1cccc(C(N2)=NC(C(F)(F)F)(C(F)(F)F)C(C(N3C)=O)=C2N(C)C3=O)c1

InChI

InChI=1S/C17H14F6N4O2/c1-8-5-4-6-9(7-8)11-24-12-10(13(28)27(3)14(29)26(12)2)15(25-11,16(18,19)20)17(21,22)23/h4-7H,1-3H3,(H,24,25)

InChI Key

IIBZCRZSLNMNAE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03067325

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.31

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.582

Distribution Coefficient, logD

3.097

Water Solubility, LogSw

-3.81

Polar Surface Area

53.462

Acid Dissociation Constant (pKa)

7.09

Base Dissociation Constant (pKb)

1.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.30

7591-0213 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 7591-0213 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7591-0213?
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What is the minimum amount of 7591-0213 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7591-0213
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7591-0213
  • 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 7591-0213 available by request