Nifekalant

C₁₉H₂₇N₅O₅CAS 130636-43-0405.46 g/mol

Open in Covalent MOL file

Alcohol Nitro Secondary amine Tertiary amine

Properties

Molecular formula: C₁₉H₂₇N₅O₅
Molar mass: 405.46 g/mol
Exact mass: 405.2012 Da
logP: 0.33Crippen estimate
Polar surface area: 122.6 Å²
H-bond donors / acceptors: 2 / 7
Rotatable bonds: 11

Identifiers

CAS number

130636-43-0

SMILES

Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O

InChIKey

OEBPANQZQGQPHF-UHFFFAOYSA-N

InChI

InChI=1S/C19H27N5O5/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

Weigh it out

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

Names and synonyms

2 names

2,4(1H,3H)-Pyrimidinedione, 6-[[2-[(2-hydroxyethyl)[3-(4-nitrophenyl)propyl]amino]ethyl]amino]-1,3-dimethyl-
6-[[2-[(2-Hydroxyethyl)[3-(4-nitrophenyl)propyl]amino]ethyl]amino]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

Work with Nifekalant

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

Nifekalant hydrochloride130656-51-895 % similar Urapidil34661-75-145 % similar 6-[(3-Chloropropyl)amino]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione34654-81-441 % similar 2-(4-Nitrophenyl)ethanol100-27-640 % similar 2-[(2,4-Dinitrophenyl)amino]ethanol1945-92-236 % similar 4-Nitrobenzenebutanoic acid5600-62-435 % similar Hc yellow 556932-44-635 % similar Hc blue 233229-34-434 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook