2-anilino-9-[4-(diethylamino)butyl]-1H-purin-6-one

C19H26N6O — CID 135497121

IUPAC2-anilino-9-[4-(diethylamino)butyl]-1H-purin-6-one
SMILESCCN(CC)CCCCn1cnc2c(=O)[nH]c(Nc3ccccc3)nc21
InChIInChI=1S/C19H26N6O/c1-3-24(4-2)12-8-9-13-25-14-20-16-17(25)22-19(23-18(16)26)21-15-10-6-5-7-11-15/h5-7,10-11,14H,3-4,8-9,12-13H2,1-2H3,(H2,21,22,23,26)
InChIKeyTWNRXMZBBMQYIO-UHFFFAOYSA-N
MW354.46 g/mol
LogP2.99
Rot. Bonds9

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

2-anilino-9-[4-(diethylamino)butyl]-1H-purin-6-one (PubChem CID 135497121) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is 2-anilino-9-[4-(diethylamino)butyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-anilino-9-[4-(diethylamino)butyl]-1H-purin-6-one
PubChem CID135497121
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name2-anilino-9-[4-(diethylamino)butyl]-1H-purin-6-one
SMILESCCN(CC)CCCCn1cnc2c(=O)[nH]c(Nc3ccccc3)nc21
InChIInChI=1S/C19H26N6O/c1-3-24(4-2)12-8-9-13-25-14-20-16-17(25)22-19(23-18(16)26)21-15-10-6-5-7-11-15/h5-7,10-11,14H,3-4,8-9,12-13H2,1-2H3,(H2,21,22,23,26)
InChIKeyTWNRXMZBBMQYIO-UHFFFAOYSA-N
XLogP2.99
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 52.99
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-(diethylamino)butyl]-1H-purin-6-one?
The IUPAC name of 2-anilino-9-[4-(diethylamino)butyl]-1H-purin-6-one (CID 135497121) is 2-anilino-9-[4-(diethylamino)butyl]-1H-purin-6-one.
What is the SMILES notation for 2-anilino-9-[4-(diethylamino)butyl]-1H-purin-6-one?
The canonical SMILES for 2-anilino-9-[4-(diethylamino)butyl]-1H-purin-6-one is CCN(CC)CCCCn1cnc2c(=O)[nH]c(Nc3ccccc3)nc21.
What is the InChIKey of 2-anilino-9-[4-(diethylamino)butyl]-1H-purin-6-one?
The InChIKey is TWNRXMZBBMQYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O/c1-3-24(4-2)12-8-9-13-25-14-20-16-17(25)22-19(23-18(16)26)21-15-10-6-5-7-11-15/h5-7,10-11,14H,3-4,8-9,12-13H2,1-2H3,(H2,21,22,23,26).
What are the key properties of 2-anilino-9-[4-(diethylamino)butyl]-1H-purin-6-one?
2-anilino-9-[4-(diethylamino)butyl]-1H-purin-6-one has a molecular weight of 354.46 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-9-[4-(diethylamino)butyl]-1H-purin-6-one is sourced from PubChem (CID 135497121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).