V016-9249 Screening compound: ethyl 6-[(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)methyl]-4-(4-methylphenyl)-2-oxo-1-(prop-2-en-1-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate

V016-9249 Screening compound: ethyl 6-[(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)methyl]-4-(4-methylphenyl)-2-oxo-1-(prop-2-en-1-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
V016-9249 Screening compound: ethyl 6-[(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)methyl]-4-(4-methylphenyl)-2-oxo-1-(prop-2-en-1-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound V016-9249
ethyl 6-[(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)methyl]-4-(4-methylphenyl)-2-oxo-1-(prop-2-en-1-yl)-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

V016-9249

Molecular Formula

C27H36N4O4 (C27 H36 N4 O4)

Compound Name

ethyl 6-[(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)methyl]-4-(4-methylphenyl)-2-oxo-1-(prop-2-en-1-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate

IUPAC name

ethyl 6-[(4-cyclopropanecarbonyl-14-diazepan-1-yl)methyl]-4-(4-methylphenyl)-2-oxo-1-(prop-2-en-1-yl)-1234-tetrahydropyrimidine-5-carboxylate

SMILES

CCOC(C(C(c1ccc(C)cc1)N1)=C(CN(CCC2)CCN2C(C2CC2)=O)N(CC=C)C1=O)=O

InChI

InChI=1S/C27H36N4O4/c1-4-13-31-22(18-29-14-6-15-30(17-16-29)25(32)21-11-12-21)23(26(33)35-5-2)24(28-27(31)34)20-9-7-19(3)8-10-20/h4,7-10,21,24H,1,5-6,11-18H2,2-3H3,(H,28,34)/t24-/m1/s1

InChI Key

KIEZJSOXHCEJNO-XMMPIXPASA-N

MDL Number (MFCD)

MFCD19816104

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

480.61

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.122

Distribution Coefficient, logD

1.095

Water Solubility, LogSw

-3.06

Polar Surface Area

70.046

Acid Dissociation Constant (pKa)

9.58

Base Dissociation Constant (pKb)

9.42

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

51.90

V016-9249 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 V016-9249 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V016-9249?
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What is the minimum amount of V016-9249 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V016-9249
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V016-9249
  • 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 V016-9249 available by request