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

C17H22N6O — CID 135489188

IUPAC2-anilino-9-[4-(dimethylamino)butyl]-1H-purin-6-one
SMILESCN(C)CCCCn1cnc2c(=O)[nH]c(Nc3ccccc3)nc21
InChIInChI=1S/C17H22N6O/c1-22(2)10-6-7-11-23-12-18-14-15(23)20-17(21-16(14)24)19-13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H2,19,20,21,24)
InChIKeyHTDSDCIJZUTHGR-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.20
Rot. Bonds7

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

2-anilino-9-[4-(dimethylamino)butyl]-1H-purin-6-one (PubChem CID 135489188) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-anilino-9-[4-(dimethylamino)butyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-anilino-9-[4-(dimethylamino)butyl]-1H-purin-6-one
PubChem CID135489188
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name2-anilino-9-[4-(dimethylamino)butyl]-1H-purin-6-one
SMILESCN(C)CCCCn1cnc2c(=O)[nH]c(Nc3ccccc3)nc21
InChIInChI=1S/C17H22N6O/c1-22(2)10-6-7-11-23-12-18-14-15(23)20-17(21-16(14)24)19-13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H2,19,20,21,24)
InChIKeyHTDSDCIJZUTHGR-UHFFFAOYSA-N
XLogP2.20
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.20
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-(dimethylamino)butyl]-1H-purin-6-one?
The IUPAC name of 2-anilino-9-[4-(dimethylamino)butyl]-1H-purin-6-one (CID 135489188) is 2-anilino-9-[4-(dimethylamino)butyl]-1H-purin-6-one.
What is the SMILES notation for 2-anilino-9-[4-(dimethylamino)butyl]-1H-purin-6-one?
The canonical SMILES for 2-anilino-9-[4-(dimethylamino)butyl]-1H-purin-6-one is CN(C)CCCCn1cnc2c(=O)[nH]c(Nc3ccccc3)nc21.
What is the InChIKey of 2-anilino-9-[4-(dimethylamino)butyl]-1H-purin-6-one?
The InChIKey is HTDSDCIJZUTHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O/c1-22(2)10-6-7-11-23-12-18-14-15(23)20-17(21-16(14)24)19-13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H2,19,20,21,24).
What are the key properties of 2-anilino-9-[4-(dimethylamino)butyl]-1H-purin-6-one?
2-anilino-9-[4-(dimethylamino)butyl]-1H-purin-6-one has a molecular weight of 326.40 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-9-[4-(dimethylamino)butyl]-1H-purin-6-one is sourced from PubChem (CID 135489188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).