4,5-bis[(4-methylpyrimidin-2-yl)sulfanyl]benzene-1,2-diol

C16H14N4O2S2 — CID 102477805

IUPAC4,5-bis[(4-methylpyrimidin-2-yl)sulfanyl]benzene-1,2-diol
SMILESCc1ccnc(Sc2cc(O)c(O)cc2Sc2nccc(C)n2)n1
InChIInChI=1S/C16H14N4O2S2/c1-9-3-5-17-15(19-9)23-13-7-11(21)12(22)8-14(13)24-16-18-6-4-10(2)20-16/h3-8,21-22H,1-2H3
InChIKeyRARBEUZZCAFUMP-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.60
Rot. Bonds4

About 4,5-bis[(4-methylpyrimidin-2-yl)sulfanyl]benzene-1,2-diol

4,5-bis[(4-methylpyrimidin-2-yl)sulfanyl]benzene-1,2-diol (PubChem CID 102477805) has the molecular formula C16H14N4O2S2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 4,5-bis[(4-methylpyrimidin-2-yl)sulfanyl]benzene-1,2-diol.

Molecular Properties

Compound Name4,5-bis[(4-methylpyrimidin-2-yl)sulfanyl]benzene-1,2-diol
PubChem CID102477805
Molecular FormulaC16H14N4O2S2
Molecular Weight358.45 g/mol
Exact Mass358.06
IUPAC Name4,5-bis[(4-methylpyrimidin-2-yl)sulfanyl]benzene-1,2-diol
SMILESCc1ccnc(Sc2cc(O)c(O)cc2Sc2nccc(C)n2)n1
InChIInChI=1S/C16H14N4O2S2/c1-9-3-5-17-15(19-9)23-13-7-11(21)12(22)8-14(13)24-16-18-6-4-10(2)20-16/h3-8,21-22H,1-2H3
InChIKeyRARBEUZZCAFUMP-UHFFFAOYSA-N
XLogP3.60
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis[(4-methylpyrimidin-2-yl)sulfanyl]benzene-1,2-diol?
The IUPAC name of 4,5-bis[(4-methylpyrimidin-2-yl)sulfanyl]benzene-1,2-diol (CID 102477805) is 4,5-bis[(4-methylpyrimidin-2-yl)sulfanyl]benzene-1,2-diol.
What is the SMILES notation for 4,5-bis[(4-methylpyrimidin-2-yl)sulfanyl]benzene-1,2-diol?
The canonical SMILES for 4,5-bis[(4-methylpyrimidin-2-yl)sulfanyl]benzene-1,2-diol is Cc1ccnc(Sc2cc(O)c(O)cc2Sc2nccc(C)n2)n1.
What is the InChIKey of 4,5-bis[(4-methylpyrimidin-2-yl)sulfanyl]benzene-1,2-diol?
The InChIKey is RARBEUZZCAFUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S2/c1-9-3-5-17-15(19-9)23-13-7-11(21)12(22)8-14(13)24-16-18-6-4-10(2)20-16/h3-8,21-22H,1-2H3.
What are the key properties of 4,5-bis[(4-methylpyrimidin-2-yl)sulfanyl]benzene-1,2-diol?
4,5-bis[(4-methylpyrimidin-2-yl)sulfanyl]benzene-1,2-diol has a molecular weight of 358.45 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[(4-methylpyrimidin-2-yl)sulfanyl]benzene-1,2-diol is sourced from PubChem (CID 102477805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).