2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one

C18H24N6O — CID 135497108

IUPAC2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one
SMILESCCN(C)CCCCn1cnc2c(=O)[nH]c(Nc3ccccc3)nc21
InChIInChI=1S/C18H24N6O/c1-3-23(2)11-7-8-12-24-13-19-15-16(24)21-18(22-17(15)25)20-14-9-5-4-6-10-14/h4-6,9-10,13H,3,7-8,11-12H2,1-2H3,(H2,20,21,22,25)
InChIKeyJPQWPVMBAVFRFX-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.60
Rot. Bonds8

About 2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one

2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one (PubChem CID 135497108) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is 2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one
PubChem CID135497108
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one
SMILESCCN(C)CCCCn1cnc2c(=O)[nH]c(Nc3ccccc3)nc21
InChIInChI=1S/C18H24N6O/c1-3-23(2)11-7-8-12-24-13-19-15-16(24)21-18(22-17(15)25)20-14-9-5-4-6-10-14/h4-6,9-10,13H,3,7-8,11-12H2,1-2H3,(H2,20,21,22,25)
InChIKeyJPQWPVMBAVFRFX-UHFFFAOYSA-N
XLogP2.60
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one?
The IUPAC name of 2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one (CID 135497108) is 2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one.
What is the SMILES notation for 2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one?
The canonical SMILES for 2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one is CCN(C)CCCCn1cnc2c(=O)[nH]c(Nc3ccccc3)nc21.
What is the InChIKey of 2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one?
The InChIKey is JPQWPVMBAVFRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O/c1-3-23(2)11-7-8-12-24-13-19-15-16(24)21-18(22-17(15)25)20-14-9-5-4-6-10-14/h4-6,9-10,13H,3,7-8,11-12H2,1-2H3,(H2,20,21,22,25).
What are the key properties of 2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one?
2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one has a molecular weight of 340.43 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one is sourced from PubChem (CID 135497108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).