cesium;carbanide;2,4-dipyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid

C21H28CsN4O3- — CID 177223712

About cesium;carbanide;2,4-dipyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid

cesium;carbanide;2,4-dipyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid (PubChem CID 177223712) has the molecular formula C21H28CsN4O3- and a molecular weight of 517.39 g/mol. Its IUPAC name is cesium;carbanide;2,4-dipyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid.

Molecular Properties

• Compound Name: cesium;carbanide;2,4-dipyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid
• PubChem CID: 177223712
• Molecular Formula: C21H28CsN4O3-
• Molecular Weight: 517.39 g/mol
• Exact Mass: 517.12
• IUPAC Name: cesium;carbanide;2,4-dipyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid
• SMILES: O=CO.[CH3-].[CH3-].[Cs+].c1ccc2c(c1)oc1c(N3CCCC3)nc(N3CCCC3)nc12
• InChI: InChI=1S/C18H20N4O.CH2O2.2CH3.Cs/c1-2-8-14-13(7-1)15-16(23-14)17(21-9-3-4-10-21)20-18(19-15)22-11-5-6-12-22;2-1-3;;;/h1-2,7-8H,3-6,9-12H2;1H,(H,2,3);2*1H3;/q;;2*-1;+1
• InChIKey: BAWZVBKWSPGNPX-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 82.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.39
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cesium;carbanide;2,4-dipyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid?

The IUPAC name of cesium;carbanide;2,4-dipyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid (CID 177223712) is cesium;carbanide;2,4-dipyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid.

What is the SMILES notation for cesium;carbanide;2,4-dipyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid?

The canonical SMILES for cesium;carbanide;2,4-dipyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid is O=CO.[CH3-].[CH3-].[Cs+].c1ccc2c(c1)oc1c(N3CCCC3)nc(N3CCCC3)nc12.

What is the InChIKey of cesium;carbanide;2,4-dipyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid?

The InChIKey is BAWZVBKWSPGNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O.CH2O2.2CH3.Cs/c1-2-8-14-13(7-1)15-16(23-14)17(21-9-3-4-10-21)20-18(19-15)22-11-5-6-12-22;2-1-3;;;/h1-2,7-8H,3-6,9-12H2;1H,(H,2,3);2*1H3;/q;;2*-1;+1.

What are the key properties of cesium;carbanide;2,4-dipyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid?

cesium;carbanide;2,4-dipyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid has a molecular weight of 517.39 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cesium;carbanide;2,4-dipyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid is sourced from PubChem (CID 177223712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).