5-benzyl-N-(2-methoxyethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine

C17H20N4O — CID 126585687

IUPAC5-benzyl-N-(2-methoxyethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine
SMILESCOCCNc1nc(C)nc2ccn(Cc3ccccc3)c12
InChIInChI=1S/C17H20N4O/c1-13-19-15-8-10-21(12-14-6-4-3-5-7-14)16(15)17(20-13)18-9-11-22-2/h3-8,10H,9,11-12H2,1-2H3,(H,18,19,20)
InChIKeyHTICZVJORFOUFE-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.85
Rot. Bonds6

About 5-benzyl-N-(2-methoxyethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine

5-benzyl-N-(2-methoxyethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 126585687) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 5-benzyl-N-(2-methoxyethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-benzyl-N-(2-methoxyethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID126585687
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name5-benzyl-N-(2-methoxyethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine
SMILESCOCCNc1nc(C)nc2ccn(Cc3ccccc3)c12
InChIInChI=1S/C17H20N4O/c1-13-19-15-8-10-21(12-14-6-4-3-5-7-14)16(15)17(20-13)18-9-11-22-2/h3-8,10H,9,11-12H2,1-2H3,(H,18,19,20)
InChIKeyHTICZVJORFOUFE-UHFFFAOYSA-N
XLogP2.85
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-benzyl-N-(2-methoxyethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 5-benzyl-N-(2-methoxyethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine (CID 126585687) is 5-benzyl-N-(2-methoxyethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 5-benzyl-N-(2-methoxyethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 5-benzyl-N-(2-methoxyethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine is COCCNc1nc(C)nc2ccn(Cc3ccccc3)c12.
What is the InChIKey of 5-benzyl-N-(2-methoxyethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is HTICZVJORFOUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-13-19-15-8-10-21(12-14-6-4-3-5-7-14)16(15)17(20-13)18-9-11-22-2/h3-8,10H,9,11-12H2,1-2H3,(H,18,19,20).
What are the key properties of 5-benzyl-N-(2-methoxyethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine?
5-benzyl-N-(2-methoxyethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 296.37 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-(2-methoxyethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 126585687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).