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

C21H22N4O5 — CID 2999414

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

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (PubChem CID 2999414) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

• Compound Name: [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
• PubChem CID: 2999414
• Molecular Formula: C21H22N4O5
• Molecular Weight: 410.43 g/mol
• Exact Mass: 410.16
• IUPAC Name: [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
• SMILES: Cc1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(C)n1-c1ccccc1
• InChI: InChI=1S/C21H22N4O5/c1-12-10-15(13(2)25(12)14-8-6-5-7-9-14)20(28)30-11-16(26)17-18(22)23(3)21(29)24(4)19(17)27/h5-10H,11,22H2,1-4H3
• InChIKey: YSNIWNDBSPWLQA-UHFFFAOYSA-N
• XLogP: 1.11
• TPSA: 118.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.43
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', '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] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?

The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (CID 2999414) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

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

The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(C)n1-c1ccccc1.

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

The InChIKey is YSNIWNDBSPWLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-12-10-15(13(2)25(12)14-8-6-5-7-9-14)20(28)30-11-16(26)17-18(22)23(3)21(29)24(4)19(17)27/h5-10H,11,22H2,1-4H3.

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

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 410.43 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 2999414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).