4-[7-(cyclobutylamino)-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]benzaldehyde

C23H21N5O — CID 89044132

IUPAC4-[7-(cyclobutylamino)-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]benzaldehyde
SMILESCc1nc2nc(-c3ccc(C=O)cc3)c(-c3ccccc3)c(NC3CCC3)n2n1
InChIInChI=1S/C23H21N5O/c1-15-24-23-26-21(18-12-10-16(14-29)11-13-18)20(17-6-3-2-4-7-17)22(28(23)27-15)25-19-8-5-9-19/h2-4,6-7,10-14,19,25H,5,8-9H2,1H3
InChIKeyODPDJJSCIVHOSL-UHFFFAOYSA-N
MW383.46 g/mol
LogP4.54
Rot. Bonds5

About 4-[7-(cyclobutylamino)-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]benzaldehyde

4-[7-(cyclobutylamino)-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]benzaldehyde (PubChem CID 89044132) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is 4-[7-(cyclobutylamino)-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]benzaldehyde.

Molecular Properties

Compound Name4-[7-(cyclobutylamino)-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]benzaldehyde
PubChem CID89044132
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC Name4-[7-(cyclobutylamino)-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]benzaldehyde
SMILESCc1nc2nc(-c3ccc(C=O)cc3)c(-c3ccccc3)c(NC3CCC3)n2n1
InChIInChI=1S/C23H21N5O/c1-15-24-23-26-21(18-12-10-16(14-29)11-13-18)20(17-6-3-2-4-7-17)22(28(23)27-15)25-19-8-5-9-19/h2-4,6-7,10-14,19,25H,5,8-9H2,1H3
InChIKeyODPDJJSCIVHOSL-UHFFFAOYSA-N
XLogP4.54
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(cyclobutylamino)-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]benzaldehyde?
The IUPAC name of 4-[7-(cyclobutylamino)-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]benzaldehyde (CID 89044132) is 4-[7-(cyclobutylamino)-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]benzaldehyde.
What is the SMILES notation for 4-[7-(cyclobutylamino)-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]benzaldehyde?
The canonical SMILES for 4-[7-(cyclobutylamino)-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]benzaldehyde is Cc1nc2nc(-c3ccc(C=O)cc3)c(-c3ccccc3)c(NC3CCC3)n2n1.
What is the InChIKey of 4-[7-(cyclobutylamino)-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]benzaldehyde?
The InChIKey is ODPDJJSCIVHOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O/c1-15-24-23-26-21(18-12-10-16(14-29)11-13-18)20(17-6-3-2-4-7-17)22(28(23)27-15)25-19-8-5-9-19/h2-4,6-7,10-14,19,25H,5,8-9H2,1H3.
What are the key properties of 4-[7-(cyclobutylamino)-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]benzaldehyde?
4-[7-(cyclobutylamino)-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]benzaldehyde has a molecular weight of 383.46 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(cyclobutylamino)-2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]benzaldehyde is sourced from PubChem (CID 89044132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).