1TT

(8S)-9-[(5-chloranylpyridin-3-yl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9a-tetrahydro-3H-pyrimido[1,2-a]pyrimidin-4-one

Created: 2014-02-14
Last modified:  2014-10-22

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count3
Bond Count56
Aromatic Bond Count6
2D diagram of 1TT
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Chemical Component Summary

Name(8S)-9-[(5-chloranylpyridin-3-yl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9a-tetrahydro-3H-pyrimido[1,2-a]pyrimidin-4-one
Systematic Name (OpenEye OEToolkits)(8S)-9-[(5-chloranylpyridin-3-yl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9a-tetrahydro-3H-pyrimido[1,2-a]pyrimidin-4-one
FormulaC19 H23 Cl F3 N5 O2
Molecular Weight445.866
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01FC(F)(F)C3N(C2N=C(N1C(COCC1)C)CC(=O)N2CC3)Cc4cc(Cl)cnc4
SMILESCACTVS3.385C[CH]1COCCN1C2=N[CH]3N(Cc4cncc(Cl)c4)[CH](CCN3C(=O)C2)C(F)(F)F
SMILESOpenEye OEToolkits1.9.2CC1COCCN1C2=NC3N(CCC(N3Cc4cc(cnc4)Cl)C(F)(F)F)C(=O)C2
Canonical SMILESCACTVS3.385 C[C@@H]1COCCN1C2=N[C@@H]3N(Cc4cncc(Cl)c4)[C@@H](CCN3C(=O)C2)C(F)(F)F
Canonical SMILESOpenEye OEToolkits1.9.2 C[C@@H]1COCCN1C2=NC3N(CC[C@H](N3Cc4cc(cnc4)Cl)C(F)(F)F)C(=O)C2
InChIInChI1.03 InChI=1S/C19H23ClF3N5O2/c1-12-11-30-5-4-26(12)16-7-17(29)27-3-2-15(19(21,22)23)28(18(27)25-16)10-13-6-14(20)9-24-8-13/h6,8-9,12,15,18H,2-5,7,10-11H2,1H3/t12-,15+,18+/m1/s1
InChIKeyInChI1.03 HTJGYDUKBSAZGM-MRAWALMUSA-N

Related Resource References

Resource NameReference
PubChem 137347993