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

C17H19ClN4O5 — CID 2092417

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

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 2092417) has the molecular formula C17H19ClN4O5 and a molecular weight of 394.82 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
• PubChem CID: 2092417
• Molecular Formula: C17H19ClN4O5
• Molecular Weight: 394.82 g/mol
• Exact Mass: 394.10
• IUPAC Name: [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
• SMILES: CC(C)Cn1c(N)c(C(=O)COC(=O)c2cccnc2Cl)c(=O)n(C)c1=O
• InChI: InChI=1S/C17H19ClN4O5/c1-9(2)7-22-14(19)12(15(24)21(3)17(22)26)11(23)8-27-16(25)10-5-4-6-20-13(10)18/h4-6,9H,7-8,19H2,1-3H3
• InChIKey: CWSWPVQLTAINBX-UHFFFAOYSA-N
• XLogP: 0.87
• TPSA: 126.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.82
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	1
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-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate?

The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 2092417) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate.

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

The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate is CC(C)Cn1c(N)c(C(=O)COC(=O)c2cccnc2Cl)c(=O)n(C)c1=O.

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

The InChIKey is CWSWPVQLTAINBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O5/c1-9(2)7-22-14(19)12(15(24)21(3)17(22)26)11(23)8-27-16(25)10-5-4-6-20-13(10)18/h4-6,9H,7-8,19H2,1-3H3.

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

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 394.82 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2092417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).