1-butan-2-yl-5-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C22H27N5O4S2 — CID 3150881

About 1-butan-2-yl-5-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

1-butan-2-yl-5-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 3150881) has the molecular formula C22H27N5O4S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 1-butan-2-yl-5-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 1-butan-2-yl-5-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 3150881
• Molecular Formula: C22H27N5O4S2
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.15
• IUPAC Name: 1-butan-2-yl-5-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
• SMILES: CCC(C)n1c(O)c(C(c2ccccn2)c2c(O)n(C(C)CC)c(=S)[nH]c2=O)c(=O)[nH]c1=S
• InChI: InChI=1S/C22H27N5O4S2/c1-5-11(3)26-19(30)15(17(28)24-21(26)32)14(13-9-7-8-10-23-13)16-18(29)25-22(33)27(20(16)31)12(4)6-2/h7-12,14,30-31H,5-6H2,1-4H3,(H,24,28,32)(H,25,29,33)
• InChIKey: OOLNOZIRIVOTCQ-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 128.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-5-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?

The IUPAC name of 1-butan-2-yl-5-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 3150881) is 1-butan-2-yl-5-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

What is the SMILES notation for 1-butan-2-yl-5-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?

The canonical SMILES for 1-butan-2-yl-5-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CCC(C)n1c(O)c(C(c2ccccn2)c2c(O)n(C(C)CC)c(=S)[nH]c2=O)c(=O)[nH]c1=S.

What is the InChIKey of 1-butan-2-yl-5-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?

The InChIKey is OOLNOZIRIVOTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S2/c1-5-11(3)26-19(30)15(17(28)24-21(26)32)14(13-9-7-8-10-23-13)16-18(29)25-22(33)27(20(16)31)12(4)6-2/h7-12,14,30-31H,5-6H2,1-4H3,(H,24,28,32)(H,25,29,33).

What are the key properties of 1-butan-2-yl-5-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?

1-butan-2-yl-5-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 489.62 g/mol, XLogP of 4.05, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-5-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3150881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).