7-methyl-2-(2-propan-2-ylphenyl)-8,9-dihydropurine-8-carbaldehyde

C16H18N4O — CID 174913402

IUPAC7-methyl-2-(2-propan-2-ylphenyl)-8,9-dihydropurine-8-carbaldehyde
SMILESCC(C)c1ccccc1-c1ncc2c(n1)NC(C=O)N2C
InChIInChI=1S/C16H18N4O/c1-10(2)11-6-4-5-7-12(11)15-17-8-13-16(19-15)18-14(9-21)20(13)3/h4-10,14H,1-3H3,(H,17,18,19)
InChIKeyXHOSGDKCPJZIHK-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.65
Rot. Bonds3

About 7-methyl-2-(2-propan-2-ylphenyl)-8,9-dihydropurine-8-carbaldehyde

7-methyl-2-(2-propan-2-ylphenyl)-8,9-dihydropurine-8-carbaldehyde (PubChem CID 174913402) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 7-methyl-2-(2-propan-2-ylphenyl)-8,9-dihydropurine-8-carbaldehyde.

Molecular Properties

Compound Name7-methyl-2-(2-propan-2-ylphenyl)-8,9-dihydropurine-8-carbaldehyde
PubChem CID174913402
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name7-methyl-2-(2-propan-2-ylphenyl)-8,9-dihydropurine-8-carbaldehyde
SMILESCC(C)c1ccccc1-c1ncc2c(n1)NC(C=O)N2C
InChIInChI=1S/C16H18N4O/c1-10(2)11-6-4-5-7-12(11)15-17-8-13-16(19-15)18-14(9-21)20(13)3/h4-10,14H,1-3H3,(H,17,18,19)
InChIKeyXHOSGDKCPJZIHK-UHFFFAOYSA-N
XLogP2.65
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.65
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 7-methyl-2-(2-propan-2-ylphenyl)-8,9-dihydropurine-8-carbaldehyde?
The IUPAC name of 7-methyl-2-(2-propan-2-ylphenyl)-8,9-dihydropurine-8-carbaldehyde (CID 174913402) is 7-methyl-2-(2-propan-2-ylphenyl)-8,9-dihydropurine-8-carbaldehyde.
What is the SMILES notation for 7-methyl-2-(2-propan-2-ylphenyl)-8,9-dihydropurine-8-carbaldehyde?
The canonical SMILES for 7-methyl-2-(2-propan-2-ylphenyl)-8,9-dihydropurine-8-carbaldehyde is CC(C)c1ccccc1-c1ncc2c(n1)NC(C=O)N2C.
What is the InChIKey of 7-methyl-2-(2-propan-2-ylphenyl)-8,9-dihydropurine-8-carbaldehyde?
The InChIKey is XHOSGDKCPJZIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-10(2)11-6-4-5-7-12(11)15-17-8-13-16(19-15)18-14(9-21)20(13)3/h4-10,14H,1-3H3,(H,17,18,19).
What are the key properties of 7-methyl-2-(2-propan-2-ylphenyl)-8,9-dihydropurine-8-carbaldehyde?
7-methyl-2-(2-propan-2-ylphenyl)-8,9-dihydropurine-8-carbaldehyde has a molecular weight of 282.35 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(2-propan-2-ylphenyl)-8,9-dihydropurine-8-carbaldehyde is sourced from PubChem (CID 174913402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).