1500-0454 Screening compound: propan-2-yl 6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate

1500-0454 Screening compound: propan-2-yl 6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
1500-0454 Screening compound: propan-2-yl 6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1500-0454
propan-2-yl 6-methyl-4-(2-nitrophenyl)-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

1500-0454

Molecular Formula

C15H17N3O4S (C15 H17 N3 O4 S)

Compound Name

propan-2-yl 6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate

IUPAC name

propan-2-yl 6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-1234-tetrahydropyrimidine-5-carboxylate

SMILES

CC(C)OC(C(C(c(cccc1)c1[N+]([O-])=O)N1)=C(C)NC1=S)=O

InChI

InChI=1S/C15H17N3O4S/c1-8(2)22-14(19)12-9(3)16-15(23)17-13(12)10-6-4-5-7-11(10)18(20)21/h4-8,13H,1-3H3,(H2,16,17,23)/t13-/m1/s1

InChI Key

OOQOXORGMGBYSU-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD00857997

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

335.38

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.669

Distribution Coefficient, logD

2.653

Water Solubility, LogSw

-3.24

Polar Surface Area

76.188

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

-7.20

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

1500-0454 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1500-0454 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1500-0454?
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What is the minimum amount of 1500-0454 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1500-0454
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1500-0454
  • 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 1500-0454 available by request