D412-0102 Screening compound: 2-{[(4-methylphenyl)methyl]amino}-5-[(propylamino)methyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

D412-0102 Screening compound: 2-{[(4-methylphenyl)methyl]amino}-5-[(propylamino)methyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
D412-0102 Screening compound: 2-{[(4-methylphenyl)methyl]amino}-5-[(propylamino)methyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D412-0102
2-{[(4-methylphenyl)methyl]amino}-5-[(propylamino)methyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

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

D412-0102

Molecular Formula

C17H22N6O (C17 H22 N6 O)

Compound Name

2-{[(4-methylphenyl)methyl]amino}-5-[(propylamino)methyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

IUPAC name

2-{[(4-methylphenyl)methyl]amino}-5-[(propylamino)methyl]-4H7H-[124]triazolo[15-a]pyrimidin-7-one

SMILES

CCCNCC(Nc1nc(NCc2ccc(C)cc2)nn11)=CC1=O

InChI

InChI=1S/C17H22N6O/c1-3-8-18-11-14-9-15(24)23-17(20-14)21-16(22-23)19-10-13-6-4-12(2)5-7-13/h4-7,9,18H,3,8,10-11H2,1-2H3,(H2,19,20,21,22)

InChI Key

ITXVRBVEJLLVSP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27584594

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

326.4

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.985

Distribution Coefficient, logD

0.101

Water Solubility, LogSw

-2.39

Polar Surface Area

74.860

Acid Dissociation Constant (pKa)

6.63

Base Dissociation Constant (pKb)

9.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.30

D412-0102 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D412-0102 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D412-0102?
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What is the minimum amount of D412-0102 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D412-0102
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D412-0102
  • 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 D412-0102 available by request