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

C23H23Cl2N5O5 — CID 24819811

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 24819811) has the molecular formula C23H23Cl2N5O5 and a molecular weight of 520.37 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

• Compound Name: [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
• PubChem CID: 24819811
• Molecular Formula: C23H23Cl2N5O5
• Molecular Weight: 520.37 g/mol
• Exact Mass: 519.11
• IUPAC Name: [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
• SMILES: CC(C)CN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C23H23Cl2N5O5/c1-13(2)10-29(17(31)12-35-22(33)18-15(24)8-9-16(25)27-18)19-20(26)30(23(34)28-21(19)32)11-14-6-4-3-5-7-14/h3-9,13H,10-12,26H2,1-2H3,(H,28,32,34)
• InChIKey: RLRMJGHYOLIYEH-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 140.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.37
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-methylpropyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?

The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 24819811) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)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-methylpropyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?

The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is CC(C)CN(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-methylpropyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?

The InChIKey is RLRMJGHYOLIYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O5/c1-13(2)10-29(17(31)12-35-22(33)18-15(24)8-9-16(25)27-18)19-20(26)30(23(34)28-21(19)32)11-14-6-4-3-5-7-14/h3-9,13H,10-12,26H2,1-2H3,(H,28,32,34).

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 520.37 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 24819811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).