Cerc 006

C₂₁H₂₂N₆O₃CAS 936890-98-1406.45 g/mol

Open in Covalent MOL file

Carboxylic acid Ether Primary amine

Properties

Molecular formula: C₂₁H₂₂N₆O₃
Molar mass: 406.45 g/mol
Exact mass: 406.1753 Da
logP: 3.22Crippen estimate
Polar surface area: 131.4 Å²
H-bond donors / acceptors: 3 / 6
Rotatable bonds: 4

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

936890-98-1

SMILES

COC1=CC=CC2=C1NC(=C2)C3=C4C(=NC=NN4C(=N3)C5CCC(CC5)C(=O)O)N

InChIKey

JROFGZPOBKIAEW-UHFFFAOYSA-N

InChI

InChI=1S/C21H22N6O3/c1-30-15-4-2-3-13-9-14(25-16(13)15)17-18-19(22)23-10-24-27(18)20(26-17)11-5-7-12(8-6-11)21(28)29/h2-4,9-12,25H,5-8H2,1H3,(H,28,29)(H2,22,23,24)

Weigh it out

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

Names and synonyms

1 names

Osi-027

Work with Cerc 006

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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