[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C22H21Cl2N5O6 — CID 24979767

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 24979767) has the molecular formula C22H21Cl2N5O6 and a molecular weight of 522.35 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

• Compound Name: [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
• PubChem CID: 24979767
• Molecular Formula: C22H21Cl2N5O6
• Molecular Weight: 522.35 g/mol
• Exact Mass: 521.09
• IUPAC Name: [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
• SMILES: COCCN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C22H21Cl2N5O6/c1-34-10-9-28(16(30)12-35-21(32)17-14(23)7-8-15(24)26-17)18-19(25)29(22(33)27-20(18)31)11-13-5-3-2-4-6-13/h2-8H,9-12,25H2,1H3,(H,27,31,33)
• InChIKey: BXJXHVBGUNBBIK-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 149.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.35
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?

The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 24979767) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

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

The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is COCCN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.

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

The InChIKey is BXJXHVBGUNBBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O6/c1-34-10-9-28(16(30)12-35-21(32)17-14(23)7-8-15(24)26-17)18-19(25)29(22(33)27-20(18)31)11-13-5-3-2-4-6-13/h2-8H,9-12,25H2,1H3,(H,27,31,33).

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 522.35 g/mol, XLogP of 1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 24979767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).