Mli-2

C₂₁H₂₅N₅O₂CAS 1627091-47-7379.46 g/mol

Open in Covalent MOL file

Ether Tertiary amine

Properties

Molecular formula: C₂₁H₂₅N₅O₂
Molar mass: 379.46 g/mol
Exact mass: 379.2008 Da
logP: 3.56Crippen estimate
Polar surface area: 76.2 Å²
H-bond donors / acceptors: 1 / 6
Rotatable bonds: 4
Stereocentres: R, Sin SMILES atom order

Hazards

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

Identifiers

CAS number

1627091-47-7

SMILES

C[C@@H]1CN(C[C@@H](O1)C)C2=NC=NC(=C2)C3=NNC4=C3C=C(C=C4)OC5(CC5)C

InChIKey

ATUUNJCZCOMUKD-OKILXGFUSA-N

InChI

InChI=1S/C21H25N5O2/c1-13-10-26(11-14(2)27-13)19-9-18(22-12-23-19)20-16-8-15(28-21(3)6-7-21)4-5-17(16)24-25-20/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3,(H,24,25)/t13-,14+

Weigh it out

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

Work with Mli-2

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

Elsewhere

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