JXV

(1R)-2-{[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino}-1-phenylethan-1-ol

Created:2018-10-15
Last modified:  2018-10-31

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Chemical Details

Formal Charge0
Atom Count45
Chiral Atom Count1
Bond Count48
Aromatic Bond Count18
2D diagram of JXV

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Chemical Component Summary

Name(1R)-2-{[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino}-1-phenylethan-1-ol
Systematic Name (OpenEye OEToolkits)(1~{R})-2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino]-1-phenyl-ethanol
FormulaC20 H19 N3 O3
Molecular Weight349.383
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(ccc2c(c1)OCCO2)c3cc(ncn3)NCC(O)c4ccccc4
SMILESCACTVS3.385O[CH](CNc1cc(ncn1)c2ccc3OCCOc3c2)c4ccccc4
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)C(CNc2cc(ncn2)c3ccc4c(c3)OCCO4)O
Canonical SMILESCACTVS3.385 O[C@@H](CNc1cc(ncn1)c2ccc3OCCOc3c2)c4ccccc4
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc(cc1)[C@H](CNc2cc(ncn2)c3ccc4c(c3)OCCO4)O
InChIInChI1.03 InChI=1S/C20H19N3O3/c24-17(14-4-2-1-3-5-14)12-21-20-11-16(22-13-23-20)15-6-7-18-19(10-15)26-9-8-25-18/h1-7,10-11,13,17,24H,8-9,12H2,(H,21,22,23)/t17-/m0/s1
InChIKeyInChI1.03 GLHLIDXOLIDWKE-KRWDZBQOSA-N

Related Resource References

Resource NameReference
PubChem 44204135