methyl 4-[3-[2-[3-cyclopropyl-4-methyl-2,6-dioxo-5-(2H-tetrazol-5-yl)pyrimidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate

C25H25N7O5 — CID 166299094

About methyl 4-[3-[2-[3-cyclopropyl-4-methyl-2,6-dioxo-5-(2H-tetrazol-5-yl)pyrimidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 4-[3-[2-[3-cyclopropyl-4-methyl-2,6-dioxo-5-(2H-tetrazol-5-yl)pyrimidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 166299094) has the molecular formula C25H25N7O5 and a molecular weight of 503.52 g/mol. Its IUPAC name is methyl 4-[3-[2-[3-cyclopropyl-4-methyl-2,6-dioxo-5-(2H-tetrazol-5-yl)pyrimidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[2-[3-cyclopropyl-4-methyl-2,6-dioxo-5-(2H-tetrazol-5-yl)pyrimidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
• PubChem CID: 166299094
• Molecular Formula: C25H25N7O5
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.19
• IUPAC Name: methyl 4-[3-[2-[3-cyclopropyl-4-methyl-2,6-dioxo-5-(2H-tetrazol-5-yl)pyrimidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
• SMILES: COC(=O)c1ccc(-n2c(C)cc(C(=O)Cn3c(=O)c(-c4nn[nH]n4)c(C)n(C4CC4)c3=O)c2C)cc1
• InChI: InChI=1S/C25H25N7O5/c1-13-11-19(14(2)31(13)17-7-5-16(6-8-17)24(35)37-4)20(33)12-30-23(34)21(22-26-28-29-27-22)15(3)32(25(30)36)18-9-10-18/h5-8,11,18H,9-10,12H2,1-4H3,(H,26,27,28,29)
• InChIKey: DNRYATTVYXVWKR-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 146.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-[3-cyclopropyl-4-methyl-2,6-dioxo-5-(2H-tetrazol-5-yl)pyrimidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The IUPAC name of methyl 4-[3-[2-[3-cyclopropyl-4-methyl-2,6-dioxo-5-(2H-tetrazol-5-yl)pyrimidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 166299094) is methyl 4-[3-[2-[3-cyclopropyl-4-methyl-2,6-dioxo-5-(2H-tetrazol-5-yl)pyrimidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate.

What is the SMILES notation for methyl 4-[3-[2-[3-cyclopropyl-4-methyl-2,6-dioxo-5-(2H-tetrazol-5-yl)pyrimidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The canonical SMILES for methyl 4-[3-[2-[3-cyclopropyl-4-methyl-2,6-dioxo-5-(2H-tetrazol-5-yl)pyrimidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(C(=O)Cn3c(=O)c(-c4nn[nH]n4)c(C)n(C4CC4)c3=O)c2C)cc1.

What is the InChIKey of methyl 4-[3-[2-[3-cyclopropyl-4-methyl-2,6-dioxo-5-(2H-tetrazol-5-yl)pyrimidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The InChIKey is DNRYATTVYXVWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O5/c1-13-11-19(14(2)31(13)17-7-5-16(6-8-17)24(35)37-4)20(33)12-30-23(34)21(22-26-28-29-27-22)15(3)32(25(30)36)18-9-10-18/h5-8,11,18H,9-10,12H2,1-4H3,(H,26,27,28,29).

What are the key properties of methyl 4-[3-[2-[3-cyclopropyl-4-methyl-2,6-dioxo-5-(2H-tetrazol-5-yl)pyrimidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?

methyl 4-[3-[2-[3-cyclopropyl-4-methyl-2,6-dioxo-5-(2H-tetrazol-5-yl)pyrimidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 503.52 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[2-[3-cyclopropyl-4-methyl-2,6-dioxo-5-(2H-tetrazol-5-yl)pyrimidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 166299094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).