N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

C22H28N4O6 — CID 42916290

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 42916290) has the molecular formula C22H28N4O6 and a molecular weight of 444.49 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
• PubChem CID: 42916290
• Molecular Formula: C22H28N4O6
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.20
• IUPAC Name: N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
• SMILES: COCCCN(C(=O)C1Cc2ccccc2C(=O)O1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
• InChI: InChI=1S/C22H28N4O6/c1-13(2)12-26-18(23)17(19(27)24-22(26)30)25(9-6-10-31-3)20(28)16-11-14-7-4-5-8-15(14)21(29)32-16/h4-5,7-8,13,16H,6,9-12,23H2,1-3H3,(H,24,27,30)
• InChIKey: UZQSERPWIJUHCW-UHFFFAOYSA-N
• XLogP: 0.93
• TPSA: 136.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?

The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 42916290) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.

What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?

The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is COCCCN(C(=O)C1Cc2ccccc2C(=O)O1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.

What is the InChIKey of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?

The InChIKey is UZQSERPWIJUHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O6/c1-13(2)12-26-18(23)17(19(27)24-22(26)30)25(9-6-10-31-3)20(28)16-11-14-7-4-5-8-15(14)21(29)32-16/h4-5,7-8,13,16H,6,9-12,23H2,1-3H3,(H,24,27,30).

What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 444.49 g/mol, XLogP of 0.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(3-methoxypropyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 42916290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).