4-[[1-methyl-4-oxo-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide

C24H26N4O3S — CID 22509195

About 4-[[1-methyl-4-oxo-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide

4-[[1-methyl-4-oxo-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide (PubChem CID 22509195) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 4-[[1-methyl-4-oxo-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[1-methyl-4-oxo-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide
• PubChem CID: 22509195
• Molecular Formula: C24H26N4O3S
• Molecular Weight: 450.56 g/mol
• Exact Mass: 450.17
• IUPAC Name: 4-[[1-methyl-4-oxo-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide
• SMILES: CN1CN(Cc2ccc(S(N)(=O)=O)cc2)C(=O)C2=C1CCN(CC#Cc1ccccc1)C2
• InChI: InChI=1S/C24H26N4O3S/c1-26-18-28(16-20-9-11-21(12-10-20)32(25,30)31)24(29)22-17-27(15-13-23(22)26)14-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-12H,13-18H2,1H3,(H2,25,30,31)
• InChIKey: DUHODZSUXZWRCO-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 86.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.56
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-methyl-4-oxo-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide?

The IUPAC name of 4-[[1-methyl-4-oxo-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide (CID 22509195) is 4-[[1-methyl-4-oxo-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide.

What is the SMILES notation for 4-[[1-methyl-4-oxo-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide?

The canonical SMILES for 4-[[1-methyl-4-oxo-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide is CN1CN(Cc2ccc(S(N)(=O)=O)cc2)C(=O)C2=C1CCN(CC#Cc1ccccc1)C2.

What is the InChIKey of 4-[[1-methyl-4-oxo-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide?

The InChIKey is DUHODZSUXZWRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-26-18-28(16-20-9-11-21(12-10-20)32(25,30)31)24(29)22-17-27(15-13-23(22)26)14-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-12H,13-18H2,1H3,(H2,25,30,31).

What are the key properties of 4-[[1-methyl-4-oxo-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide?

4-[[1-methyl-4-oxo-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide has a molecular weight of 450.56 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-methyl-4-oxo-6-(3-phenylprop-2-ynyl)-2,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 22509195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).