7A5

(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one

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

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count2
Bond Count55
Aromatic Bond Count0
2D diagram of 7A5
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Chemical Component Summary

Name(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one
Systematic Name (OpenEye OEToolkits)(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxidanylidene-butyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
FormulaC18 H25 F3 N4 O3
Molecular Weight402.411
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01FC(F)(F)C3N(C2=NC(N1C(COCC1)C)=CC(=O)N2CC3)CC(=O)C(C)C
SMILESCACTVS3.385CC(C)C(=O)CN1[CH](CCN2C(=O)C=C(N=C12)N3CCOC[CH]3C)C(F)(F)F
SMILESOpenEye OEToolkits1.7.6CC1COCCN1C2=CC(=O)N3CCC(N(C3=N2)CC(=O)C(C)C)C(F)(F)F
Canonical SMILESCACTVS3.385 CC(C)C(=O)CN1[C@@H](CCN2C(=O)C=C(N=C12)N3CCOC[C@H]3C)C(F)(F)F
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@@H]1COCCN1C2=CC(=O)N3CC[C@H](N(C3=N2)CC(=O)C(C)C)C(F)(F)F
InChIInChI1.03 InChI=1S/C18H25F3N4O3/c1-11(2)13(26)9-25-14(18(19,20)21)4-5-24-16(27)8-15(22-17(24)25)23-6-7-28-10-12(23)3/h8,11-12,14H,4-7,9-10H2,1-3H3/t12-,14+/m1/s1
InChIKeyInChI1.03 ITCIAOUZMPREOO-OCCSQVGLSA-N

Related Resource References

Resource NameReference
PubChem 72709284