2-tert-butyl-6-[[cyclobutyl(methyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carbaldehyde

C17H24N4O2 — CID 167023833

About 2-tert-butyl-6-[[cyclobutyl(methyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carbaldehyde

2-tert-butyl-6-[[cyclobutyl(methyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carbaldehyde (PubChem CID 167023833) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 2-tert-butyl-6-[[cyclobutyl(methyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carbaldehyde.

Molecular Properties

• Compound Name: 2-tert-butyl-6-[[cyclobutyl(methyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carbaldehyde
• PubChem CID: 167023833
• Molecular Formula: C17H24N4O2
• Molecular Weight: 316.41 g/mol
• Exact Mass: 316.19
• IUPAC Name: 2-tert-butyl-6-[[cyclobutyl(methyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carbaldehyde
• SMILES: CN(Cc1c(C=O)nc2cc(C(C)(C)C)[nH]n2c1=O)C1CCC1
• InChI: InChI=1S/C17H24N4O2/c1-17(2,3)14-8-15-18-13(10-22)12(16(23)21(15)19-14)9-20(4)11-6-5-7-11/h8,10-11,19H,5-7,9H2,1-4H3
• InChIKey: MLSXRVYOSYLZIR-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	316.41
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[cyclobutyl(methyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carbaldehyde?

The IUPAC name of 2-tert-butyl-6-[[cyclobutyl(methyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carbaldehyde (CID 167023833) is 2-tert-butyl-6-[[cyclobutyl(methyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carbaldehyde.

What is the SMILES notation for 2-tert-butyl-6-[[cyclobutyl(methyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carbaldehyde?

The canonical SMILES for 2-tert-butyl-6-[[cyclobutyl(methyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carbaldehyde is CN(Cc1c(C=O)nc2cc(C(C)(C)C)[nH]n2c1=O)C1CCC1.

What is the InChIKey of 2-tert-butyl-6-[[cyclobutyl(methyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carbaldehyde?

The InChIKey is MLSXRVYOSYLZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-17(2,3)14-8-15-18-13(10-22)12(16(23)21(15)19-14)9-20(4)11-6-5-7-11/h8,10-11,19H,5-7,9H2,1-4H3.

What are the key properties of 2-tert-butyl-6-[[cyclobutyl(methyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carbaldehyde?

2-tert-butyl-6-[[cyclobutyl(methyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carbaldehyde has a molecular weight of 316.41 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-[[cyclobutyl(methyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 167023833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).