1901-0013 Screening compound: 2-(ethylsulfanyl)ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

1901-0013 Screening compound: 2-(ethylsulfanyl)ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
1901-0013 Screening compound: 2-(ethylsulfanyl)ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1901-0013
2-(ethylsulfanyl)ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,6-dimethyl-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

1901-0013

Molecular Formula

C18H23BrN2O5S (C18 H23 BrN2 O5 S)

Compound Name

2-(ethylsulfanyl)ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

IUPAC name

2-(ethylsulfanyl)ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-16-dimethyl-2-oxo-1234-tetrahydropyrimidine-5-carboxylate

SMILES

CCSCCOC(C(C(c(cc1OC)cc(Br)c1O)N1)=C(C)N(C)C1=O)=O

InChI

InChI=1S/C18H23BrN2O5S/c1-5-27-7-6-26-17(23)14-10(2)21(3)18(24)20-15(14)11-8-12(19)16(22)13(9-11)25-4/h8-9,15,22H,5-7H2,1-4H3,(H,20,24)/t15-/m0/s1

InChI Key

VIEMGDFUHBVTQY-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD00787782

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

459.36

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.558

Distribution Coefficient, logD

2.516

Water Solubility, LogSw

-2.57

Polar Surface Area

71.832

Acid Dissociation Constant (pKa)

8.40

Base Dissociation Constant (pKb)

-4.39

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.40

1901-0013 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 1901-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1901-0013?
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What is the minimum amount of 1901-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1901-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1901-0013
  • 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 1901-0013 available by request