8020-4618 Screening compound: methyl 6-[(azepan-1-yl)methyl]-4-(2,4-dimethylphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

8020-4618 Screening compound: methyl 6-[(azepan-1-yl)methyl]-4-(2,4-dimethylphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
8020-4618 Screening compound: methyl 6-[(azepan-1-yl)methyl]-4-(2,4-dimethylphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8020-4618
methyl 6-[(azepan-1-yl)methyl]-4-(2,4-dimethylphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

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

8020-4618

Molecular Formula

C21H29N3O3 (C21 H29 N3 O3)

Compound Name

methyl 6-[(azepan-1-yl)methyl]-4-(2,4-dimethylphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

IUPAC name

methyl 6-[(azepan-1-yl)methyl]-4-(24-dimethylphenyl)-2-oxo-1234-tetrahydropyrimidine-5-carboxylate

SMILES

Cc1cc(C)c(C(C(C(OC)=O)=C(CN2CCCCCC2)N2)NC2=O)cc1

InChI

InChI=1S/C21H29N3O3/c1-14-8-9-16(15(2)12-14)19-18(20(25)27-3)17(22-21(26)23-19)13-24-10-6-4-5-7-11-24/h8-9,12,19H,4-7,10-11,13H2,1-3H3,(H2,22,23,26)/t19-/m1/s1

InChI Key

NMGCVODKOQPPQF-LJQANCHMSA-N

MDL Number (MFCD)

MFCD07048838

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

371.48

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.373

Distribution Coefficient, logD

3.373

Water Solubility, LogSw

-3.46

Polar Surface Area

61.536

Acid Dissociation Constant (pKa)

6.55

Base Dissociation Constant (pKb)

11.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.40

8020-4618 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8020-4618 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8020-4618?
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What is the minimum amount of 8020-4618 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8020-4618
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8020-4618
  • 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 8020-4618 available by request