Cas no 5726-96-5 ( )
structure
Product Name:
CAS No:5726-96-5
MF:C18H25N7O3
MW:387.436202764511
CID:946718
PubChem ID:351960
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- 4-(2,4-dimorpholin-4-ylpyrimido[4,5-d]pyrimidin-7-yl)morpholine
- NSC-524105
- 5726-96-5
- DTXSID20326118
- NSC524105
-
-
- Inchi： 1S/C18H25N7O3/c1-7-26-8-2-23(1)16-14-13-19-17(24-3-9-27-10-4-24)20-15(14)21-18(22-16)25-5-11-28-12-6-25/h13H,1-12H2
- InChI Key： NQQLLSYBUWGVIA-UHFFFAOYSA-N
- SMILES： O1CCN(C2C3C=NC(=NC=3N=C(N=2)N2CCOCC2)N2CCOCC2)CC1
Computed Properties
- Exact Mass: 387.20215
- Monoisotopic Mass: 387.201888
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 28
- Rotatable Bond Count: 3
- Complexity: 498
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 89
- XLogP3: 0.4
Experimental Properties
- Density: 1.352
- Boiling Point: 677.3°C at 760 mmHg
- Flash Point: 363.4°C
- Refractive Index: 1.629
- PSA: 88.97
Related Literature
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Daniel Messmer,Stefan Salentinig,Jakob Heier Nanoscale, 2019,11, 6929-6938
-
Qiyuan Wu,Shangmin Xiong,Peichuan Shen,Shen Zhao,Alexander Orlov Catal. Sci. Technol., 2015,5, 2059-2064
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
-
Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
-
Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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