[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

C20H19N3O8 — CID 2410503

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 2410503) has the molecular formula C20H19N3O8 and a molecular weight of 429.39 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

• Compound Name: [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
• PubChem CID: 2410503
• Molecular Formula: C20H19N3O8
• Molecular Weight: 429.39 g/mol
• Exact Mass: 429.12
• IUPAC Name: [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
• SMILES: Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)ccc12
• InChI: InChI=1S/C20H19N3O8/c1-10-6-15(25)31-14-7-11(4-5-12(10)14)29-9-16(26)30-8-13(24)17-18(21)22(2)20(28)23(3)19(17)27/h4-7H,8-9,21H2,1-3H3
• InChIKey: AOSQDKUBIZNEJX-UHFFFAOYSA-N
• XLogP: -0.11
• TPSA: 152.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.39
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?

The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (CID 2410503) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.

What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?

The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)ccc12.

What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?

The InChIKey is AOSQDKUBIZNEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O8/c1-10-6-15(25)31-14-7-11(4-5-12(10)14)29-9-16(26)30-8-13(24)17-18(21)22(2)20(28)23(3)19(17)27/h4-7H,8-9,21H2,1-3H3.

What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 429.39 g/mol, XLogP of -0.11, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 2410503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).