1102-0030 Screening compound: (5E)-5-{[4-(dimethylamino)-3-nitrophenyl]methylidene}-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

1102-0030 Screening compound: (5E)-5-{[4-(dimethylamino)-3-nitrophenyl]methylidene}-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
1102-0030 Screening compound: (5E)-5-{[4-(dimethylamino)-3-nitrophenyl]methylidene}-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 1102-0030
(5E)-5-{[4-(dimethylamino)-3-nitrophenyl]methylidene}-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

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

1102-0030

Molecular Formula

C20H18N4O5 (C20 H18 N4 O5)

Compound Name

(5E)-5-{[4-(dimethylamino)-3-nitrophenyl]methylidene}-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

IUPAC name

(5E)-5-{[4-(dimethylamino)-3-nitrophenyl]methylidene}-1-(4-methylphenyl)-13-diazinane-246-trione

SMILES

Cc(cc1)ccc1N(C(/C(/C(N1)=O)=C/c(cc2)cc([N+]([O-])=O)c2N(C)C)=O)C1=O

InChI

InChI=1S/C20H18N4O5/c1-12-4-7-14(8-5-12)23-19(26)15(18(25)21-20(23)27)10-13-6-9-16(22(2)3)17(11-13)24(28)29/h4-11H,1-3H3,(H,21,25,27)

InChI Key

RHYDKVHFGBITDW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00806950

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.39

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.787

Distribution Coefficient, logD

2.484

Water Solubility, LogSw

-3.40

Polar Surface Area

88.975

Acid Dissociation Constant (pKa)

7.40

Base Dissociation Constant (pKb)

-1.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

1102-0030 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1102-0030 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1102-0030?
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What is the minimum amount of 1102-0030 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1102-0030
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1102-0030
  • 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 1102-0030 available by request