2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide

C25H24N6O5S — CID 40998215

About 2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide

2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 40998215) has the molecular formula C25H24N6O5S and a molecular weight of 520.57 g/mol. Its IUPAC name is 2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
• PubChem CID: 40998215
• Molecular Formula: C25H24N6O5S
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.15
• IUPAC Name: 2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
• SMILES: Cc1cc(C)c(NC(=O)CSc2nc(-c3ccc([N+](=O)[O-])cc3)nc3c2c(=O)n(C)c(=O)n3C)c(C)c1
• InChI: InChI=1S/C25H24N6O5S/c1-13-10-14(2)20(15(3)11-13)26-18(32)12-37-23-19-22(29(4)25(34)30(5)24(19)33)27-21(28-23)16-6-8-17(9-7-16)31(35)36/h6-11H,12H2,1-5H3,(H,26,32)
• InChIKey: LAQANGWDABPHPZ-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 142.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide?

The IUPAC name of 2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide (CID 40998215) is 2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide.

What is the SMILES notation for 2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide?

The canonical SMILES for 2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CSc2nc(-c3ccc([N+](=O)[O-])cc3)nc3c2c(=O)n(C)c(=O)n3C)c(C)c1.

What is the InChIKey of 2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide?

The InChIKey is LAQANGWDABPHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O5S/c1-13-10-14(2)20(15(3)11-13)26-18(32)12-37-23-19-22(29(4)25(34)30(5)24(19)33)27-21(28-23)16-6-8-17(9-7-16)31(35)36/h6-11H,12H2,1-5H3,(H,26,32).

What are the key properties of 2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide?

2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 520.57 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 40998215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).