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

C15H15N5O7 — CID 3947379

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

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate (PubChem CID 3947379) has the molecular formula C15H15N5O7 and a molecular weight of 377.31 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate.

Molecular Properties

• Compound Name: [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate
• PubChem CID: 3947379
• Molecular Formula: C15H15N5O7
• Molecular Weight: 377.31 g/mol
• Exact Mass: 377.10
• IUPAC Name: [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate
• SMILES: Cn1c(N)c(C(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)c(=O)n(C)c1=O
• InChI: InChI=1S/C15H15N5O7/c1-18-12(17)11(13(22)19(2)15(18)24)10(21)6-27-14(23)7-3-4-8(16)9(5-7)20(25)26/h3-5H,6,16-17H2,1-2H3
• InChIKey: WOQIGEJOFNKUOO-UHFFFAOYSA-N
• XLogP: -0.80
• TPSA: 182.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.31
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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] 4-amino-3-nitrobenzoate?

The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate (CID 3947379) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate.

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

The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate is Cn1c(N)c(C(=O)COC(=O)c2ccc(N)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] 4-amino-3-nitrobenzoate?

The InChIKey is WOQIGEJOFNKUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O7/c1-18-12(17)11(13(22)19(2)15(18)24)10(21)6-27-14(23)7-3-4-8(16)9(5-7)20(25)26/h3-5H,6,16-17H2,1-2H3.

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

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate has a molecular weight of 377.31 g/mol, XLogP of -0.80, 5 rotatable bonds, 2 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] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 3947379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).