[[2-benzylsulfanyl-6-(1,3-dihydroxypropan-2-ylamino)pyrimidin-4-yl]amino]methyl hydrogen sulfite

C15H20N4O5S2 — CID 174484154

IUPAC[[2-benzylsulfanyl-6-(1,3-dihydroxypropan-2-ylamino)pyrimidin-4-yl]amino]methyl hydrogen sulfite
SMILESO=S(O)OCNc1cc(NC(CO)CO)nc(SCc2ccccc2)n1
InChIInChI=1S/C15H20N4O5S2/c20-7-12(8-21)17-14-6-13(16-10-24-26(22)23)18-15(19-14)25-9-11-4-2-1-3-5-11/h1-6,12,20-21H,7-10H2,(H,22,23)(H2,16,17,18,19)
InChIKeyHYNNCSABQLTEER-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.06
Rot. Bonds11

About [[2-benzylsulfanyl-6-(1,3-dihydroxypropan-2-ylamino)pyrimidin-4-yl]amino]methyl hydrogen sulfite

[[2-benzylsulfanyl-6-(1,3-dihydroxypropan-2-ylamino)pyrimidin-4-yl]amino]methyl hydrogen sulfite (PubChem CID 174484154) has the molecular formula C15H20N4O5S2 and a molecular weight of 400.48 g/mol. Its IUPAC name is [[2-benzylsulfanyl-6-(1,3-dihydroxypropan-2-ylamino)pyrimidin-4-yl]amino]methyl hydrogen sulfite.

Molecular Properties

Compound Name[[2-benzylsulfanyl-6-(1,3-dihydroxypropan-2-ylamino)pyrimidin-4-yl]amino]methyl hydrogen sulfite
PubChem CID174484154
Molecular FormulaC15H20N4O5S2
Molecular Weight400.48 g/mol
Exact Mass400.09
IUPAC Name[[2-benzylsulfanyl-6-(1,3-dihydroxypropan-2-ylamino)pyrimidin-4-yl]amino]methyl hydrogen sulfite
SMILESO=S(O)OCNc1cc(NC(CO)CO)nc(SCc2ccccc2)n1
InChIInChI=1S/C15H20N4O5S2/c20-7-12(8-21)17-14-6-13(16-10-24-26(22)23)18-15(19-14)25-9-11-4-2-1-3-5-11/h1-6,12,20-21H,7-10H2,(H,22,23)(H2,16,17,18,19)
InChIKeyHYNNCSABQLTEER-UHFFFAOYSA-N
XLogP1.06
TPSA136.83 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-methoxybenzenesulfinamide
CID 142855067
sodium 5-benzylsulfanyl-7-(1,3-dihydroxypropan-2-ylamino)-3H-[1,3]thiazolo[4,5-d]pyrimidin-2-one
CID 22671371
(2R)-2-[[2-benzylsulfanyl-6-[(3,5-dichlorophenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol
CID 142855084
N-[2-benzylsulfanyl-6-[[(2R)-butan-2-yl]amino]pyrimidin-4-yl]propane-1-sulfonamide
CID 66702030
(2R)-2-[[2-benzylsulfanyl-6-[(2,5-dimethylphenyl)sulfanylamino]pyrimidin-4-yl]amino]propan-1-ol
CID 142855101
methylamino 2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidine-4-sulfonate
CID 175241865
2-[[2-amino-5-[(3-phenoxyphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]propane-1,3-diol
CID 22649140
2-[(6-benzylsulfanylpyrazin-2-yl)amino]propan-1-ol
CID 133389846
2-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]butan-1-ol
CID 80780195
2-[(6-amino-2-phenylpyrimidin-4-yl)amino]propane-1,3-diol
CID 112559838
2-[[6-(methylamino)-2-phenylpyrimidin-4-yl]amino]propane-1,3-diol
CID 115915673
2-benzylsulfanyl-4,6-dimethylpyrimidine
CID 716895

Frequently Asked Questions

What is the IUPAC name of [[2-benzylsulfanyl-6-(1,3-dihydroxypropan-2-ylamino)pyrimidin-4-yl]amino]methyl hydrogen sulfite?
The IUPAC name of [[2-benzylsulfanyl-6-(1,3-dihydroxypropan-2-ylamino)pyrimidin-4-yl]amino]methyl hydrogen sulfite (CID 174484154) is [[2-benzylsulfanyl-6-(1,3-dihydroxypropan-2-ylamino)pyrimidin-4-yl]amino]methyl hydrogen sulfite.
What is the SMILES notation for [[2-benzylsulfanyl-6-(1,3-dihydroxypropan-2-ylamino)pyrimidin-4-yl]amino]methyl hydrogen sulfite?
The canonical SMILES for [[2-benzylsulfanyl-6-(1,3-dihydroxypropan-2-ylamino)pyrimidin-4-yl]amino]methyl hydrogen sulfite is O=S(O)OCNc1cc(NC(CO)CO)nc(SCc2ccccc2)n1.
What is the InChIKey of [[2-benzylsulfanyl-6-(1,3-dihydroxypropan-2-ylamino)pyrimidin-4-yl]amino]methyl hydrogen sulfite?
The InChIKey is HYNNCSABQLTEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O5S2/c20-7-12(8-21)17-14-6-13(16-10-24-26(22)23)18-15(19-14)25-9-11-4-2-1-3-5-11/h1-6,12,20-21H,7-10H2,(H,22,23)(H2,16,17,18,19).
What are the key properties of [[2-benzylsulfanyl-6-(1,3-dihydroxypropan-2-ylamino)pyrimidin-4-yl]amino]methyl hydrogen sulfite?
[[2-benzylsulfanyl-6-(1,3-dihydroxypropan-2-ylamino)pyrimidin-4-yl]amino]methyl hydrogen sulfite has a molecular weight of 400.48 g/mol, XLogP of 1.06, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-benzylsulfanyl-6-(1,3-dihydroxypropan-2-ylamino)pyrimidin-4-yl]amino]methyl hydrogen sulfite is sourced from PubChem (CID 174484154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).