5QV

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

Created: 2015-11-11
Last modified:  2016-07-06

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count2
Bond Count51
Aromatic Bond Count17
2D diagram of 5QV
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Chemical Component Summary

Name(4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
Systematic Name (OpenEye OEToolkits)(4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
FormulaC20 H19 F2 N5 O S
Molecular Weight415.46
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cc1onc(C)c1[CH]2C[C](C)(N=C(N)S2)c3cc(c(F)cc3F)c4cncnc4
SMILESOpenEye OEToolkits2.0.4Cc1c(c(on1)C)C2CC(N=C(S2)N)(C)c3cc(c(cc3F)F)c4cncnc4
Canonical SMILESCACTVS3.385 Cc1onc(C)c1[C@@H]2C[C@](C)(N=C(N)S2)c3cc(c(F)cc3F)c4cncnc4
Canonical SMILESOpenEye OEToolkits2.0.4 Cc1c(c(on1)C)[C@@H]2C[C@@](N=C(S2)N)(C)c3cc(c(cc3F)F)c4cncnc4
InChIInChI1.03 InChI=1S/C20H19F2N5OS/c1-10-18(11(2)28-27-10)17-6-20(3,26-19(23)29-17)14-4-13(15(21)5-16(14)22)12-7-24-9-25-8-12/h4-5,7-9,17H,6H2,1-3H3,(H2,23,26)/t17-,20-/m0/s1
InChIKeyInChI1.03 UWUREBMKVJWTPP-PXNSSMCTSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3427251
PubChem 90253366
ChEMBL CHEMBL3427251