Nifekalant hydrochloride

C19H28ClN5O5CAS 130656-51-8441.91 g/mol

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HClNNHNOHN+OO−ONO
AlcoholNitroSecondary amineTertiary amine

Properties

Molecular formula
C19H28ClN5O5
Molar mass
441.91 g/mol
Exact mass
441.1779 Da
logP
0.75Crippen estimate
Polar surface area
122.6 Ų
H-bond donors / acceptors
2 / 7
Rotatable bonds
11

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
130656-51-8
SMILES
Cl.Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O
InChIKey
YPVGGQKNWAKOPX-UHFFFAOYSA-N
InChI
InChI=1S/C19H27N5O5.ClH/c1-21-17(14-18(26)22(2)19(21)27)20-9-11-23(12-13-25)10-3-4-15-5-7-16(8-6-15)24(28)29;/h5-8,14,20,25H,3-4,9-13H2,1-2H3;1H

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Names and synonyms

4 names
  • 2,4(1H,3H)-Pyrimidinedione, 6-[[2-[(2-hydroxyethyl)[3-(4-nitrophenyl)propyl]amino]ethyl]amino]-1,3-dimethyl-, hydrochloride (1:1)
  • 2,4(1H,3H)-Pyrimidinedione, 6-[[2-[(2-hydroxyethyl)[3-(4-nitrophenyl)propyl]amino]ethyl]amino]-1,3-dimethyl-, monohydrochloride
  • MS 551
  • Shinbit

Work with Nifekalant hydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Nifekalant130636-43-0Free base

Similar compounds

Urapidil hydrochloride64887-14-547 % similar Urapidil34661-75-143 % similar 6-((3-Chloropropyl)amino)-1,3-dimethyluracil34654-81-439 % similar N-(4-Nitrophenethyl)-N-methylamine hydrochloride166943-39-139 % similar 2-(4-Nitrophenyl)ethanol100-27-638 % similar 2-(4-Nitrophenyl)ethylamine hydrochloride29968-78-336 % similar HC Blue 12132885-85-936 % similar Benzenemethanol, -[[[2-(4-nitrophenyl)ethyl]amino]methyl]-, (R)-521284-21-935 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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