RBQ

(8S)-2-(morpholin-4-yl)-9-[2-(propan-2-yloxy)ethyl]-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one

Created: 2014-08-12
Last modified:  2014-11-26

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count1
Bond Count54
Aromatic Bond Count0
2D diagram of RBQ
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(8S)-2-(morpholin-4-yl)-9-[2-(propan-2-yloxy)ethyl]-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one
Systematic Name (OpenEye OEToolkits)(8S)-2-morpholin-4-yl-9-(2-propan-2-yloxyethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
FormulaC17 H25 F3 N4 O3
Molecular Weight390.401
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01FC(F)(F)C3N(C2=NC(N1CCOCC1)=CC(=O)N2CC3)CCOC(C)C
SMILESCACTVS3.385CC(C)OCCN1[CH](CCN2C(=O)C=C(N=C12)N3CCOCC3)C(F)(F)F
SMILESOpenEye OEToolkits1.7.6CC(C)OCCN1C(CCN2C1=NC(=CC2=O)N3CCOCC3)C(F)(F)F
Canonical SMILESCACTVS3.385 CC(C)OCCN1[C@@H](CCN2C(=O)C=C(N=C12)N3CCOCC3)C(F)(F)F
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)OCCN1[C@@H](CCN2C1=NC(=CC2=O)N3CCOCC3)C(F)(F)F
InChIInChI1.03 InChI=1S/C17H25F3N4O3/c1-12(2)27-10-7-23-13(17(18,19)20)3-4-24-15(25)11-14(21-16(23)24)22-5-8-26-9-6-22/h11-13H,3-10H2,1-2H3/t13-/m0/s1
InChIKeyInChI1.03 MYULDSNSZNSXKG-ZDUSSCGKSA-N

Related Resource References

Resource NameReference
PubChem 57406937