2,6-dimethoxy-4-[(E)-[(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)hydrazinylidene]methyl]phenol

C20H25N5O6S — CID 136998793

About 2,6-dimethoxy-4-[(E)-[(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)hydrazinylidene]methyl]phenol

2,6-dimethoxy-4-[(E)-[(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)hydrazinylidene]methyl]phenol (PubChem CID 136998793) has the molecular formula C20H25N5O6S and a molecular weight of 463.52 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[(E)-[(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)hydrazinylidene]methyl]phenol.

Molecular Properties

• Compound Name: 2,6-dimethoxy-4-[(E)-[(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)hydrazinylidene]methyl]phenol
• PubChem CID: 136998793
• Molecular Formula: C20H25N5O6S
• Molecular Weight: 463.52 g/mol
• Exact Mass: 463.15
• IUPAC Name: 2,6-dimethoxy-4-[(E)-[(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)hydrazinylidene]methyl]phenol
• SMILES: COc1cc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)cc(OC)c1O
• InChI: InChI=1S/C20H25N5O6S/c1-29-16-9-13(10-17(30-2)18(16)26)11-21-24-20-22-15-3-8-32(27,28)12-14(15)19(23-20)25-4-6-31-7-5-25/h9-11,26H,3-8,12H2,1-2H3,(H,22,23,24)/b21-11+
• InChIKey: HENGOSXRXDHGSQ-SRZZPIQSSA-N
• XLogP: 0.95
• TPSA: 135.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.52
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-[(E)-[(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)hydrazinylidene]methyl]phenol?

The IUPAC name of 2,6-dimethoxy-4-[(E)-[(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)hydrazinylidene]methyl]phenol (CID 136998793) is 2,6-dimethoxy-4-[(E)-[(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)hydrazinylidene]methyl]phenol.

What is the SMILES notation for 2,6-dimethoxy-4-[(E)-[(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)hydrazinylidene]methyl]phenol?

The canonical SMILES for 2,6-dimethoxy-4-[(E)-[(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)hydrazinylidene]methyl]phenol is COc1cc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CS(=O)(=O)CC3)cc(OC)c1O.

What is the InChIKey of 2,6-dimethoxy-4-[(E)-[(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)hydrazinylidene]methyl]phenol?

The InChIKey is HENGOSXRXDHGSQ-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H25N5O6S/c1-29-16-9-13(10-17(30-2)18(16)26)11-21-24-20-22-15-3-8-32(27,28)12-14(15)19(23-20)25-4-6-31-7-5-25/h9-11,26H,3-8,12H2,1-2H3,(H,22,23,24)/b21-11+.

What are the key properties of 2,6-dimethoxy-4-[(E)-[(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)hydrazinylidene]methyl]phenol?

2,6-dimethoxy-4-[(E)-[(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)hydrazinylidene]methyl]phenol has a molecular weight of 463.52 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dimethoxy-4-[(E)-[(4-morpholin-4-yl-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 136998793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).