C612-1302 Screening compound: 1,3-dimethyl-6-{2-[3-(trifluoromethyl)phenoxy]ethyl}-1H,2H,3H,4H,5H,6H,7H,8H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione

C612-1302 Screening compound: 1,3-dimethyl-6-{2-[3-(trifluoromethyl)phenoxy]ethyl}-1H,2H,3H,4H,5H,6H,7H,8H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione
C612-1302 Screening compound: 1,3-dimethyl-6-{2-[3-(trifluoromethyl)phenoxy]ethyl}-1H,2H,3H,4H,5H,6H,7H,8H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C612-1302
1,3-dimethyl-6-{2-[3-(trifluoromethyl)phenoxy]ethyl}-1H,2H,3H,4H,5H,6H,7H,8H-[1,3]diazino[4,5-d]pyrimidine-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

C612-1302

Molecular Formula

C17H19F3N4O3 (C17 H19 F3 N4 O3)

Compound Name

1,3-dimethyl-6-{2-[3-(trifluoromethyl)phenoxy]ethyl}-1H,2H,3H,4H,5H,6H,7H,8H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione

IUPAC name

13-dimethyl-6-{2-[3-(trifluoromethyl)phenoxy]ethyl}-1H2H3H4H5H6H7H8H-[13]diazino[45-d]pyrimidine-24-dione

SMILES

CN(C(C(CN(CCOc1cccc(C(F)(F)F)c1)CN1)=C1N1C)=O)C1=O

InChI

InChI=1S/C17H19F3N4O3/c1-22-14-13(15(25)23(2)16(22)26)9-24(10-21-14)6-7-27-12-5-3-4-11(8-12)17(18,19)20/h3-5,8,21H,6-7,9-10H2,1-2H3

InChI Key

FZIZTZPWQLXCCE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14775976

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

384.36

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.333

Distribution Coefficient, logD

2.306

Water Solubility, LogSw

-2.92

Polar Surface Area

52.602

Acid Dissociation Constant (pKa)

14.26

Base Dissociation Constant (pKb)

6.20

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.20

C612-1302 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 C612-1302 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C612-1302 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C612-1302
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C612-1302
  • 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 C612-1302 available by request