5QU

(2~{R},4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazinan-2-amine

Created: 2015-11-11
Last modified:  2016-10-05

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count3
Bond Count50
Aromatic Bond Count17
2D diagram of 5QU
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Chemical Component Summary

Name(2~{R},4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazinan-2-amine
Systematic Name (OpenEye OEToolkits)(2~{R},4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazinan-2-amine
FormulaC19 H19 F2 N5 O S
Molecular Weight403.449
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cc1onc(C)c1[CH]2C[CH](N[CH](N)S2)c3cc(c(F)cc3F)c4cncnc4
SMILESOpenEye OEToolkits2.0.4Cc1c(c(on1)C)C2CC(NC(S2)N)c3cc(c(cc3F)F)c4cncnc4
Canonical SMILESCACTVS3.385 Cc1onc(C)c1[C@@H]2C[C@H](N[C@@H](N)S2)c3cc(c(F)cc3F)c4cncnc4
Canonical SMILESOpenEye OEToolkits2.0.4 Cc1c(c(on1)C)[C@@H]2C[C@H](N[C@H](S2)N)c3cc(c(cc3F)F)c4cncnc4
InChIInChI1.03 InChI=1S/C19H19F2N5OS/c1-9-18(10(2)27-26-9)17-5-16(25-19(22)28-17)13-3-12(14(20)4-15(13)21)11-6-23-8-24-7-11/h3-4,6-8,16-17,19,25H,5,22H2,1-2H3/t16-,17-,19+/m0/s1
InChIKeyInChI1.03 QXXCXVMLHLDXDN-JENIJYKNSA-N

Related Resource References

Resource NameReference
PubChem 137348392