5-(1-adamantyliminomethyl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

C17H23N3O2S — CID 4979078

IUPAC5-(1-adamantyliminomethyl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(O)c(/C=N/C23CC4CC(CC(C4)C2)C3)c(=O)n(C)c1=S
InChIInChI=1S/C17H23N3O2S/c1-19-14(21)13(15(22)20(2)16(19)23)9-18-17-6-10-3-11(7-17)5-12(4-10)8-17/h9-12,21H,3-8H2,1-2H3/b18-9+
InChIKeyJSUKFPZZOLUWQJ-GIJQJNRQSA-N
MW333.46 g/mol
LogP2.55
Rot. Bonds2

About 5-(1-adamantyliminomethyl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

5-(1-adamantyliminomethyl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 4979078) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 5-(1-adamantyliminomethyl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-(1-adamantyliminomethyl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
PubChem CID4979078
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name5-(1-adamantyliminomethyl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(O)c(/C=N/C23CC4CC(CC(C4)C2)C3)c(=O)n(C)c1=S
InChIInChI=1S/C17H23N3O2S/c1-19-14(21)13(15(22)20(2)16(19)23)9-18-17-6-10-3-11(7-17)5-12(4-10)8-17/h9-12,21H,3-8H2,1-2H3/b18-9+
InChIKeyJSUKFPZZOLUWQJ-GIJQJNRQSA-N
XLogP2.55
TPSA59.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantyliminomethyl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-(1-adamantyliminomethyl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (CID 4979078) is 5-(1-adamantyliminomethyl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-(1-adamantyliminomethyl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-(1-adamantyliminomethyl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one is Cn1c(O)c(/C=N/C23CC4CC(CC(C4)C2)C3)c(=O)n(C)c1=S.
What is the InChIKey of 5-(1-adamantyliminomethyl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is JSUKFPZZOLUWQJ-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-19-14(21)13(15(22)20(2)16(19)23)9-18-17-6-10-3-11(7-17)5-12(4-10)8-17/h9-12,21H,3-8H2,1-2H3/b18-9+.
What are the key properties of 5-(1-adamantyliminomethyl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
5-(1-adamantyliminomethyl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 333.46 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyliminomethyl)-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 4979078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).