2-anilino-9-(4-hydroxybutyl)-1H-purin-6-one

C15H17N5O2 — CID 135415618

IUPAC2-anilino-9-(4-hydroxybutyl)-1H-purin-6-one
SMILESO=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCO
InChIInChI=1S/C15H17N5O2/c21-9-5-4-8-20-10-16-12-13(20)18-15(19-14(12)22)17-11-6-2-1-3-7-11/h1-3,6-7,10,21H,4-5,8-9H2,(H2,17,18,19,22)
InChIKeyJHBXNPBKSPYOFT-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.64
Rot. Bonds6

About 2-anilino-9-(4-hydroxybutyl)-1H-purin-6-one

2-anilino-9-(4-hydroxybutyl)-1H-purin-6-one (PubChem CID 135415618) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-anilino-9-(4-hydroxybutyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-anilino-9-(4-hydroxybutyl)-1H-purin-6-one
PubChem CID135415618
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC Name2-anilino-9-(4-hydroxybutyl)-1H-purin-6-one
SMILESO=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCO
InChIInChI=1S/C15H17N5O2/c21-9-5-4-8-20-10-16-12-13(20)18-15(19-14(12)22)17-11-6-2-1-3-7-11/h1-3,6-7,10,21H,4-5,8-9H2,(H2,17,18,19,22)
InChIKeyJHBXNPBKSPYOFT-UHFFFAOYSA-N
XLogP1.64
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.64
H-Bond Donors ≤ 53
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-hydroxybutyl)-1H-purin-6-one?
The IUPAC name of 2-anilino-9-(4-hydroxybutyl)-1H-purin-6-one (CID 135415618) is 2-anilino-9-(4-hydroxybutyl)-1H-purin-6-one.
What is the SMILES notation for 2-anilino-9-(4-hydroxybutyl)-1H-purin-6-one?
The canonical SMILES for 2-anilino-9-(4-hydroxybutyl)-1H-purin-6-one is O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCO.
What is the InChIKey of 2-anilino-9-(4-hydroxybutyl)-1H-purin-6-one?
The InChIKey is JHBXNPBKSPYOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2/c21-9-5-4-8-20-10-16-12-13(20)18-15(19-14(12)22)17-11-6-2-1-3-7-11/h1-3,6-7,10,21H,4-5,8-9H2,(H2,17,18,19,22).
What are the key properties of 2-anilino-9-(4-hydroxybutyl)-1H-purin-6-one?
2-anilino-9-(4-hydroxybutyl)-1H-purin-6-one has a molecular weight of 299.33 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-9-(4-hydroxybutyl)-1H-purin-6-one is sourced from PubChem (CID 135415618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).