[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone

C21H23N7O — CID 146068752

About [7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone

[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone (PubChem CID 146068752) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is [7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone.

Molecular Properties

• Compound Name: [7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone
• PubChem CID: 146068752
• Molecular Formula: C21H23N7O
• Molecular Weight: 389.46 g/mol
• Exact Mass: 389.20
• IUPAC Name: [7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone
• SMILES: Cc1nc(C2CN(Cc3ccccc3)CC23CN(C(=O)c2ncccn2)C3)n[nH]1
• InChI: InChI=1S/C21H23N7O/c1-15-24-18(26-25-15)17-11-27(10-16-6-3-2-4-7-16)12-21(17)13-28(14-21)20(29)19-22-8-5-9-23-19/h2-9,17H,10-14H2,1H3,(H,24,25,26)
• InChIKey: QFTASUKKCAQDDW-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.46
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone?

The IUPAC name of [7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone (CID 146068752) is [7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone.

What is the SMILES notation for [7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone?

The canonical SMILES for [7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone is Cc1nc(C2CN(Cc3ccccc3)CC23CN(C(=O)c2ncccn2)C3)n[nH]1.

What is the InChIKey of [7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone?

The InChIKey is QFTASUKKCAQDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c1-15-24-18(26-25-15)17-11-27(10-16-6-3-2-4-7-16)12-21(17)13-28(14-21)20(29)19-22-8-5-9-23-19/h2-9,17H,10-14H2,1H3,(H,24,25,26).

What are the key properties of [7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone?

[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone has a molecular weight of 389.46 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-pyrimidin-2-ylmethanone is sourced from PubChem (CID 146068752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).