[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate

C23H18N4O7 — CID 43016285

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate (PubChem CID 43016285) has the molecular formula C23H18N4O7 and a molecular weight of 462.42 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

• Compound Name: [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
• PubChem CID: 43016285
• Molecular Formula: C23H18N4O7
• Molecular Weight: 462.42 g/mol
• Exact Mass: 462.12
• IUPAC Name: [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
• SMILES: Cn1c(N)c(C(=O)COC(=O)c2ccc3c(c2N)C(=O)c2ccccc2C3=O)c(=O)n(C)c1=O
• InChI: InChI=1S/C23H18N4O7/c1-26-20(25)16(21(31)27(2)23(26)33)14(28)9-34-22(32)13-8-7-12-15(17(13)24)19(30)11-6-4-3-5-10(11)18(12)29/h3-8H,9,24-25H2,1-2H3
• InChIKey: ZYTDDOFYQSKEHS-UHFFFAOYSA-N
• XLogP: 0.06
• TPSA: 173.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.42
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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] 1-amino-9,10-dioxoanthracene-2-carboxylate?

The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate (CID 43016285) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate.

What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate?

The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate is Cn1c(N)c(C(=O)COC(=O)c2ccc3c(c2N)C(=O)c2ccccc2C3=O)c(=O)n(C)c1=O.

What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate?

The InChIKey is ZYTDDOFYQSKEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O7/c1-26-20(25)16(21(31)27(2)23(26)33)14(28)9-34-22(32)13-8-7-12-15(17(13)24)19(30)11-6-4-3-5-10(11)18(12)29/h3-8H,9,24-25H2,1-2H3.

What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate?

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 462.42 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 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] 1-amino-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 43016285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).