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

C18H26Cl2N6O — CID 135497107

IUPAC2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one;dihydrochloride
SMILESCCN(C)CCCCn1cnc2c(=O)[nH]c(Nc3ccccc3)nc21.Cl.Cl
InChIInChI=1S/C18H24N6O.2ClH/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);2*1H
InChIKeyWNJTYSQODDPEIQ-UHFFFAOYSA-N
MW413.35 g/mol
LogP3.44
Rot. Bonds8

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

2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one;dihydrochloride (PubChem CID 135497107) has the molecular formula C18H26Cl2N6O and a molecular weight of 413.35 g/mol. Its IUPAC name is 2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one;dihydrochloride.

Molecular Properties

Compound Name2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one;dihydrochloride
PubChem CID135497107
Molecular FormulaC18H26Cl2N6O
Molecular Weight413.35 g/mol
Exact Mass412.15
IUPAC Name2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one;dihydrochloride
SMILESCCN(C)CCCCn1cnc2c(=O)[nH]c(Nc3ccccc3)nc21.Cl.Cl
InChIInChI=1S/C18H24N6O.2ClH/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);2*1H
InChIKeyWNJTYSQODDPEIQ-UHFFFAOYSA-N
XLogP3.44
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 53.44
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;dihydrochloride?
The IUPAC name of 2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one;dihydrochloride (CID 135497107) is 2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one;dihydrochloride.
What is the SMILES notation for 2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one;dihydrochloride?
The canonical SMILES for 2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one;dihydrochloride is CCN(C)CCCCn1cnc2c(=O)[nH]c(Nc3ccccc3)nc21.Cl.Cl.
What is the InChIKey of 2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one;dihydrochloride?
The InChIKey is WNJTYSQODDPEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O.2ClH/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);2*1H.
What are the key properties of 2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one;dihydrochloride?
2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one;dihydrochloride has a molecular weight of 413.35 g/mol, XLogP of 3.44, 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;dihydrochloride is sourced from PubChem (CID 135497107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).