4681-3801 Screening compound: N,6-dimethyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxamide

4681-3801 Screening compound: N,6-dimethyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxamide
4681-3801 Screening compound: N,6-dimethyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4681-3801
N,6-dimethyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxamide

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

4681-3801

Molecular Formula

C17H23N3O2S (C17 H23 N3 O2 S)

Compound Name

N,6-dimethyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxamide

IUPAC name

N6-dimethyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-1234-tetrahydropyrimidine-5-carboxamide

SMILES

CC(C)COc1ccc(C(C(C(NC)=O)=C(C)N2)NC2=S)cc1

InChI

InChI=1S/C17H23N3O2S/c1-10(2)9-22-13-7-5-12(6-8-13)15-14(16(21)18-4)11(3)19-17(23)20-15/h5-8,10,15H,9H2,1-4H3,(H,18,21)(H2,19,20,23)/t15-/m1/s1

InChI Key

AXBTZUOSJKEQKA-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD03145768

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

333.45

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.362

Distribution Coefficient, logD

2.361

Water Solubility, LogSw

-2.85

Polar Surface Area

55.009

Acid Dissociation Constant (pKa)

10.14

Base Dissociation Constant (pKb)

1.91

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

41.20

4681-3801 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 4681-3801 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4681-3801?
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What is the minimum amount of 4681-3801 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4681-3801
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4681-3801
  • 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 4681-3801 available by request