[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate

C22H17ClN4O8 — CID 2412928

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate (PubChem CID 2412928) has the molecular formula C22H17ClN4O8 and a molecular weight of 500.85 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate.

Molecular Properties

• Compound Name: [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
• PubChem CID: 2412928
• Molecular Formula: C22H17ClN4O8
• Molecular Weight: 500.85 g/mol
• Exact Mass: 500.07
• IUPAC Name: [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
• SMILES: Cn1c(N)c(C(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)n(C)c1=O
• InChI: InChI=1S/C22H17ClN4O8/c1-25-19(24)17(20(30)26(2)22(25)32)16(28)10-35-21(31)13-6-4-3-5-12(13)18(29)11-7-8-14(23)15(9-11)27(33)34/h3-9H,10,24H2,1-2H3
• InChIKey: CPRCSVAGZHXCAY-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 173.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.85
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?

The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate (CID 2412928) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate.

What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?

The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate is Cn1c(N)c(C(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)n(C)c1=O.

What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?

The InChIKey is CPRCSVAGZHXCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O8/c1-25-19(24)17(20(30)26(2)22(25)32)16(28)10-35-21(31)13-6-4-3-5-12(13)18(29)11-7-8-14(23)15(9-11)27(33)34/h3-9H,10,24H2,1-2H3.

What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate has a molecular weight of 500.85 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate is sourced from PubChem (CID 2412928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).