5-(3,4-dimethylanilino)-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one

C17H22N6O2 — CID 135841332

IUPAC5-(3,4-dimethylanilino)-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCOCCCCn1nnc2nc(Nc3ccc(C)c(C)c3)[nH]c(=O)c21
InChIInChI=1S/C17H22N6O2/c1-11-6-7-13(10-12(11)2)18-17-19-15-14(16(24)20-17)23(22-21-15)8-4-5-9-25-3/h6-7,10H,4-5,8-9H2,1-3H3,(H2,18,19,20,24)
InChIKeyZTQBYTQYVOUJOC-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.30
Rot. Bonds7

About 5-(3,4-dimethylanilino)-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one

5-(3,4-dimethylanilino)-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135841332) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 5-(3,4-dimethylanilino)-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(3,4-dimethylanilino)-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135841332
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name5-(3,4-dimethylanilino)-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCOCCCCn1nnc2nc(Nc3ccc(C)c(C)c3)[nH]c(=O)c21
InChIInChI=1S/C17H22N6O2/c1-11-6-7-13(10-12(11)2)18-17-19-15-14(16(24)20-17)23(22-21-15)8-4-5-9-25-3/h6-7,10H,4-5,8-9H2,1-3H3,(H2,18,19,20,24)
InChIKeyZTQBYTQYVOUJOC-UHFFFAOYSA-N
XLogP2.30
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylanilino)-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(3,4-dimethylanilino)-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135841332) is 5-(3,4-dimethylanilino)-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(3,4-dimethylanilino)-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(3,4-dimethylanilino)-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one is COCCCCn1nnc2nc(Nc3ccc(C)c(C)c3)[nH]c(=O)c21.
What is the InChIKey of 5-(3,4-dimethylanilino)-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ZTQBYTQYVOUJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-11-6-7-13(10-12(11)2)18-17-19-15-14(16(24)20-17)23(22-21-15)8-4-5-9-25-3/h6-7,10H,4-5,8-9H2,1-3H3,(H2,18,19,20,24).
What are the key properties of 5-(3,4-dimethylanilino)-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one?
5-(3,4-dimethylanilino)-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 342.40 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylanilino)-1-(4-methoxybutyl)-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135841332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).