Nifekalant hydrochloride

C₁₉H₂₈ClN₅O₅CAS 130656-51-8441.91 g/mol

Open in Covalent MOL file

Alcohol Nitro Secondary amine Tertiary 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 Å²
H-bond donors / acceptors: 2 / 7
Rotatable bonds: 11

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

Weigh it out

Type any one amount. The others follow from the molar mass.

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

Similar compounds

Nifekalant130636-43-095 % similar Urapidil34661-75-143 % similar 6-[(3-Chloropropyl)amino]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione34654-81-439 % 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 2-[(2,4-Dinitrophenyl)amino]ethanol1945-92-235 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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