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

C17H24N4O2 — CID 167023833

IUPAC2-tert-butyl-6-[[cyclobutyl(methyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carbaldehyde
SMILESCN(Cc1c(C=O)nc2cc(C(C)(C)C)[nH]n2c1=O)C1CCC1
InChIInChI=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
InChIKeyMLSXRVYOSYLZIR-UHFFFAOYSA-N
MW316.41 g/mol
LogP2.12
Rot. Bonds4

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 Name2-tert-butyl-6-[[cyclobutyl(methyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carbaldehyde
PubChem CID167023833
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name2-tert-butyl-6-[[cyclobutyl(methyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carbaldehyde
SMILESCN(Cc1c(C=O)nc2cc(C(C)(C)C)[nH]n2c1=O)C1CCC1
InChIInChI=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
InChIKeyMLSXRVYOSYLZIR-UHFFFAOYSA-N
XLogP2.12
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).