methyl 1-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate

C22H21N5O8 — CID 55667680

About methyl 1-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate

methyl 1-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate (PubChem CID 55667680) has the molecular formula C22H21N5O8 and a molecular weight of 483.44 g/mol. Its IUPAC name is methyl 1-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
• PubChem CID: 55667680
• Molecular Formula: C22H21N5O8
• Molecular Weight: 483.44 g/mol
• Exact Mass: 483.14
• IUPAC Name: methyl 1-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
• SMILES: CCn1c(=O)c(C(=O)Cn2cc(C(=O)OC)cc([N+](=O)[O-])c2=O)c(N)n(Cc2ccccc2)c1=O
• InChI: InChI=1S/C22H21N5O8/c1-3-25-20(30)17(18(23)26(22(25)32)10-13-7-5-4-6-8-13)16(28)12-24-11-14(21(31)35-2)9-15(19(24)29)27(33)34/h4-9,11H,3,10,12,23H2,1-2H3
• InChIKey: NFIKADSXYHTILM-UHFFFAOYSA-N
• XLogP: 0.40
• TPSA: 178.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.44
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 methyl 1-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?

The IUPAC name of methyl 1-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate (CID 55667680) is methyl 1-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate.

What is the SMILES notation for methyl 1-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?

The canonical SMILES for methyl 1-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate is CCn1c(=O)c(C(=O)Cn2cc(C(=O)OC)cc([N+](=O)[O-])c2=O)c(N)n(Cc2ccccc2)c1=O.

What is the InChIKey of methyl 1-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?

The InChIKey is NFIKADSXYHTILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O8/c1-3-25-20(30)17(18(23)26(22(25)32)10-13-7-5-4-6-8-13)16(28)12-24-11-14(21(31)35-2)9-15(19(24)29)27(33)34/h4-9,11H,3,10,12,23H2,1-2H3.

What are the key properties of methyl 1-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?

methyl 1-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate has a molecular weight of 483.44 g/mol, XLogP of 0.40, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 55667680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).