2-[(3,4-dimethylphenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one

C19H25N5O2 — CID 135522314

IUPAC2-[(3,4-dimethylphenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one
SMILESCOCCCCn1cnc2nc(NCc3ccc(C)c(C)c3)[nH]c(=O)c21
InChIInChI=1S/C19H25N5O2/c1-13-6-7-15(10-14(13)2)11-20-19-22-17-16(18(25)23-19)24(12-21-17)8-4-5-9-26-3/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H2,20,22,23,25)
InChIKeyIHTUUBXJXSMVBM-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.78
Rot. Bonds8

About 2-[(3,4-dimethylphenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one

2-[(3,4-dimethylphenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one (PubChem CID 135522314) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one
PubChem CID135522314
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name2-[(3,4-dimethylphenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one
SMILESCOCCCCn1cnc2nc(NCc3ccc(C)c(C)c3)[nH]c(=O)c21
InChIInChI=1S/C19H25N5O2/c1-13-6-7-15(10-14(13)2)11-20-19-22-17-16(18(25)23-19)24(12-21-17)8-4-5-9-26-3/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H2,20,22,23,25)
InChIKeyIHTUUBXJXSMVBM-UHFFFAOYSA-N
XLogP2.78
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.78
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-[(3,4-dimethylphenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one?
The IUPAC name of 2-[(3,4-dimethylphenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one (CID 135522314) is 2-[(3,4-dimethylphenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one?
The canonical SMILES for 2-[(3,4-dimethylphenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one is COCCCCn1cnc2nc(NCc3ccc(C)c(C)c3)[nH]c(=O)c21.
What is the InChIKey of 2-[(3,4-dimethylphenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one?
The InChIKey is IHTUUBXJXSMVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-13-6-7-15(10-14(13)2)11-20-19-22-17-16(18(25)23-19)24(12-21-17)8-4-5-9-26-3/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H2,20,22,23,25).
What are the key properties of 2-[(3,4-dimethylphenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one?
2-[(3,4-dimethylphenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one has a molecular weight of 355.44 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)methylamino]-7-(4-methoxybutyl)-1H-purin-6-one is sourced from PubChem (CID 135522314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).