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

C16H19N5O2 — CID 135495101

IUPAC2-anilino-9-(4-methoxybutyl)-1H-purin-6-one
SMILESCOCCCCn1cnc2c(=O)[nH]c(Nc3ccccc3)nc21
InChIInChI=1S/C16H19N5O2/c1-23-10-6-5-9-21-11-17-13-14(21)19-16(20-15(13)22)18-12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H2,18,19,20,22)
InChIKeyBZGRDSWARQAHBO-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.29
Rot. Bonds7

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

2-anilino-9-(4-methoxybutyl)-1H-purin-6-one (PubChem CID 135495101) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-anilino-9-(4-methoxybutyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-anilino-9-(4-methoxybutyl)-1H-purin-6-one
PubChem CID135495101
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name2-anilino-9-(4-methoxybutyl)-1H-purin-6-one
SMILESCOCCCCn1cnc2c(=O)[nH]c(Nc3ccccc3)nc21
InChIInChI=1S/C16H19N5O2/c1-23-10-6-5-9-21-11-17-13-14(21)19-16(20-15(13)22)18-12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H2,18,19,20,22)
InChIKeyBZGRDSWARQAHBO-UHFFFAOYSA-N
XLogP2.29
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.29
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-methoxybutyl)-1H-purin-6-one?
The IUPAC name of 2-anilino-9-(4-methoxybutyl)-1H-purin-6-one (CID 135495101) is 2-anilino-9-(4-methoxybutyl)-1H-purin-6-one.
What is the SMILES notation for 2-anilino-9-(4-methoxybutyl)-1H-purin-6-one?
The canonical SMILES for 2-anilino-9-(4-methoxybutyl)-1H-purin-6-one is COCCCCn1cnc2c(=O)[nH]c(Nc3ccccc3)nc21.
What is the InChIKey of 2-anilino-9-(4-methoxybutyl)-1H-purin-6-one?
The InChIKey is BZGRDSWARQAHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-23-10-6-5-9-21-11-17-13-14(21)19-16(20-15(13)22)18-12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H2,18,19,20,22).
What are the key properties of 2-anilino-9-(4-methoxybutyl)-1H-purin-6-one?
2-anilino-9-(4-methoxybutyl)-1H-purin-6-one has a molecular weight of 313.36 g/mol, XLogP of 2.29, 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-methoxybutyl)-1H-purin-6-one is sourced from PubChem (CID 135495101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).