V013-5794 Screening compound: 2-methoxyethyl 1,6-dimethyl-4-[3-({[4-(propan-2-yl)phenyl]carbamoyl}amino)phenyl]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate

V013-5794 Screening compound: 2-methoxyethyl 1,6-dimethyl-4-[3-({[4-(propan-2-yl)phenyl]carbamoyl}amino)phenyl]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
V013-5794 Screening compound: 2-methoxyethyl 1,6-dimethyl-4-[3-({[4-(propan-2-yl)phenyl]carbamoyl}amino)phenyl]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound V013-5794
2-methoxyethyl 1,6-dimethyl-4-[3-({[4-(propan-2-yl)phenyl]carbamoyl}amino)phenyl]-2-sulfanylidene-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

V013-5794

Molecular Formula

C26H32N4O4S (C26 H32 N4 O4 S)

Compound Name

2-methoxyethyl 1,6-dimethyl-4-[3-({[4-(propan-2-yl)phenyl]carbamoyl}amino)phenyl]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate

IUPAC name

2-methoxyethyl 16-dimethyl-4-[3-({[4-(propan-2-yl)phenyl]carbamoyl}amino)phenyl]-2-sulfanylidene-1234-tetrahydropyrimidine-5-carboxylate

SMILES

CC(C)c(cc1)ccc1NC(Nc1cccc(C(C(C(OCCOC)=O)=C(C)N2C)NC2=S)c1)=O

InChI

InChI=1S/C26H32N4O4S/c1-16(2)18-9-11-20(12-10-18)27-25(32)28-21-8-6-7-19(15-21)23-22(24(31)34-14-13-33-5)17(3)30(4)26(35)29-23/h6-12,15-16,23H,13-14H2,1-5H3,(H,29,35)(H2,27,28,32)/t23-/m1/s1

InChI Key

RBMOFRUDPNMWTF-HSZRJFAPSA-N

MDL Number (MFCD)

MFCD19726305

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

496.63

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.565

Distribution Coefficient, logD

4.564

Water Solubility, LogSw

-4.37

Polar Surface Area

76.206

Acid Dissociation Constant (pKa)

10.55

Base Dissociation Constant (pKb)

-0.15

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.60

V013-5794 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with V013-5794 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V013-5794?
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What is the minimum amount of V013-5794 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V013-5794
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V013-5794
  • 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 V013-5794 available by request