2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(4-nitrophenyl)acetamide

C23H19N5O6 — CID 41233466

About 2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(4-nitrophenyl)acetamide

2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(4-nitrophenyl)acetamide (PubChem CID 41233466) has the molecular formula C23H19N5O6 and a molecular weight of 461.43 g/mol. Its IUPAC name is 2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(4-nitrophenyl)acetamide
• PubChem CID: 41233466
• Molecular Formula: C23H19N5O6
• Molecular Weight: 461.43 g/mol
• Exact Mass: 461.13
• IUPAC Name: 2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(4-nitrophenyl)acetamide
• SMILES: COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc([N+](=O)[O-])cc3)c2=O)cc1
• InChI: InChI=1S/C23H19N5O6/c1-34-18-10-4-15(5-11-18)13-27-22(30)21-19(3-2-12-24-21)26(23(27)31)14-20(29)25-16-6-8-17(9-7-16)28(32)33/h2-12H,13-14H2,1H3,(H,25,29)
• InChIKey: VGHWYEKSWKAQNB-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 138.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.43
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(4-nitrophenyl)acetamide?

The IUPAC name of 2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(4-nitrophenyl)acetamide (CID 41233466) is 2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(4-nitrophenyl)acetamide.

What is the SMILES notation for 2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(4-nitrophenyl)acetamide?

The canonical SMILES for 2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(4-nitrophenyl)acetamide is COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccc([N+](=O)[O-])cc3)c2=O)cc1.

What is the InChIKey of 2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(4-nitrophenyl)acetamide?

The InChIKey is VGHWYEKSWKAQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O6/c1-34-18-10-4-15(5-11-18)13-27-22(30)21-19(3-2-12-24-21)26(23(27)31)14-20(29)25-16-6-8-17(9-7-16)28(32)33/h2-12H,13-14H2,1H3,(H,25,29).

What are the key properties of 2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(4-nitrophenyl)acetamide?

2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(4-nitrophenyl)acetamide has a molecular weight of 461.43 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 41233466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).