N-benzyl-2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide

C25H26N4O4 — CID 11517958

About N-benzyl-2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide

N-benzyl-2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide (PubChem CID 11517958) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is N-benzyl-2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
• PubChem CID: 11517958
• Molecular Formula: C25H26N4O4
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.20
• IUPAC Name: N-benzyl-2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
• SMILES: CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccccc4)cc3)cc21
• InChI: InChI=1S/C25H26N4O4/c1-3-13-29-21-14-20(27-23(21)24(31)28(2)25(29)32)18-9-11-19(12-10-18)33-16-22(30)26-15-17-7-5-4-6-8-17/h4-12,14,27H,3,13,15-16H2,1-2H3,(H,26,30)
• InChIKey: HHDHLJDXAFREMC-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 98.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide?

The IUPAC name of N-benzyl-2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide (CID 11517958) is N-benzyl-2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide.

What is the SMILES notation for N-benzyl-2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide?

The canonical SMILES for N-benzyl-2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide is CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccccc4)cc3)cc21.

What is the InChIKey of N-benzyl-2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide?

The InChIKey is HHDHLJDXAFREMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-3-13-29-21-14-20(27-23(21)24(31)28(2)25(29)32)18-9-11-19(12-10-18)33-16-22(30)26-15-17-7-5-4-6-8-17/h4-12,14,27H,3,13,15-16H2,1-2H3,(H,26,30).

What are the key properties of N-benzyl-2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide?

N-benzyl-2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide has a molecular weight of 446.51 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide is sourced from PubChem (CID 11517958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).