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

C17H18Cl2N4O5 — CID 2092679

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

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 2092679) has the molecular formula C17H18Cl2N4O5 and a molecular weight of 429.26 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
• PubChem CID: 2092679
• Molecular Formula: C17H18Cl2N4O5
• Molecular Weight: 429.26 g/mol
• Exact Mass: 428.07
• IUPAC Name: [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
• SMILES: CC(C)Cn1c(N)c(C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)c(=O)n(C)c1=O
• InChI: InChI=1S/C17H18Cl2N4O5/c1-8(2)6-23-14(20)12(15(25)22(3)17(23)27)11(24)7-28-16(26)9-4-10(18)13(19)21-5-9/h4-5,8H,6-7,20H2,1-3H3
• InChIKey: SCKSPZIFQBYSHW-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 126.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.26
LogP ≤ 5	1.53
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] 5,6-dichloropyridine-3-carboxylate?

The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (CID 2092679) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.

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

The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is CC(C)Cn1c(N)c(C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)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] 5,6-dichloropyridine-3-carboxylate?

The InChIKey is SCKSPZIFQBYSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N4O5/c1-8(2)6-23-14(20)12(15(25)22(3)17(23)27)11(24)7-28-16(26)9-4-10(18)13(19)21-5-9/h4-5,8H,6-7,20H2,1-3H3.

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

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 429.26 g/mol, XLogP of 1.53, 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] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 2092679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).