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4-[2,4-Diaminopyrimidin-6-yl]thio-4-(4-carbomethoxyphenyl)-2-butanone

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4-[2,4-Diaminopyrimidin-6-yl]thio-4-(4-carbomethoxyphenyl)-2-butanone
SpectraBase Compound ID JtFkT9Pptvp
InChI InChI=1S/C16H18N4O3S/c1-23-15(22)11-5-2-10(3-6-11)4-7-12(21)9-24-14-8-13(17)19-16(18)20-14/h2-3,5-6,8H,4,7,9H2,1H3,(H4,17,18,19,20)
InChIKey VGPQWXLWYINJTO-UHFFFAOYSA-N
Mol Weight 346.41 g/mol
Molecular Formula C16H18N4O3S
Exact Mass 346.109962 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AGbIW9kIT9i
Name 4-[2,4-Diaminopyrimidin-6-yl]thio-4-(4-carbomethoxyphenyl)-2-butanone
Comments Computed using HOSE algorithm
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Exact Mass 346.109961627 u
Formula C16H18N4O3S
InChI InChI=1S/C16H18N4O3S/c1-23-15(22)11-5-2-10(3-6-11)4-7-12(21)9-24-14-8-13(17)19-16(18)20-14/h2-3,5-6,8H,4,7,9H2,1H3,(H4,17,18,19,20)
InChIKey VGPQWXLWYINJTO-UHFFFAOYSA-N
Molecular Weight 346.405 g/mol
SMILES C=1(N=C(C=C(N1)N)SCC(=O)CCC=1C=CC(C(=O)OC)=CC1)N