4-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]-2-hydroxy-4-methyl-1,3,2λ5-dioxaphosphetane 2-oxide

C16H15N4O4P — CID 145054458

About 4-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]-2-hydroxy-4-methyl-1,3,2λ5-dioxaphosphetane 2-oxide

4-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]-2-hydroxy-4-methyl-1,3,2λ5-dioxaphosphetane 2-oxide (PubChem CID 145054458) has the molecular formula C16H15N4O4P and a molecular weight of 358.29 g/mol. Its IUPAC name is 4-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]-2-hydroxy-4-methyl-1,3,2λ5-dioxaphosphetane 2-oxide.

Molecular Properties

• Compound Name: 4-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]-2-hydroxy-4-methyl-1,3,2λ5-dioxaphosphetane 2-oxide
• PubChem CID: 145054458
• Molecular Formula: C16H15N4O4P
• Molecular Weight: 358.29 g/mol
• Exact Mass: 358.08
• IUPAC Name: 4-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]-2-hydroxy-4-methyl-1,3,2λ5-dioxaphosphetane 2-oxide
• SMILES: CC1(c2ncc(-c3ccc4nc5n(c4c3)CCC5)cn2)OP(=O)(O)O1
• InChI: InChI=1S/C16H15N4O4P/c1-16(23-25(21,22)24-16)15-17-8-11(9-18-15)10-4-5-12-13(7-10)20-6-2-3-14(20)19-12/h4-5,7-9H,2-3,6H2,1H3,(H,21,22)
• InChIKey: DZUMUAUYLQSKSM-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 99.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.29
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]-2-hydroxy-4-methyl-1,3,2λ5-dioxaphosphetane 2-oxide?

The IUPAC name of 4-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]-2-hydroxy-4-methyl-1,3,2λ5-dioxaphosphetane 2-oxide (CID 145054458) is 4-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]-2-hydroxy-4-methyl-1,3,2λ5-dioxaphosphetane 2-oxide.

What is the SMILES notation for 4-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]-2-hydroxy-4-methyl-1,3,2λ5-dioxaphosphetane 2-oxide?

The canonical SMILES for 4-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]-2-hydroxy-4-methyl-1,3,2λ5-dioxaphosphetane 2-oxide is CC1(c2ncc(-c3ccc4nc5n(c4c3)CCC5)cn2)OP(=O)(O)O1.

What is the InChIKey of 4-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]-2-hydroxy-4-methyl-1,3,2λ5-dioxaphosphetane 2-oxide?

The InChIKey is DZUMUAUYLQSKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N4O4P/c1-16(23-25(21,22)24-16)15-17-8-11(9-18-15)10-4-5-12-13(7-10)20-6-2-3-14(20)19-12/h4-5,7-9H,2-3,6H2,1H3,(H,21,22).

What are the key properties of 4-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]-2-hydroxy-4-methyl-1,3,2λ5-dioxaphosphetane 2-oxide?

4-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]-2-hydroxy-4-methyl-1,3,2λ5-dioxaphosphetane 2-oxide has a molecular weight of 358.29 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]-2-hydroxy-4-methyl-1,3,2λ5-dioxaphosphetane 2-oxide is sourced from PubChem (CID 145054458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).