9-(4-amino-3-methylphenyl)-1H-purin-6-one

C12H11N5O — CID 135454051

IUPAC9-(4-amino-3-methylphenyl)-1H-purin-6-one
SMILESCc1cc(-n2cnc3c(=O)[nH]cnc32)ccc1N
InChIInChI=1S/C12H11N5O/c1-7-4-8(2-3-9(7)13)17-6-16-10-11(17)14-5-15-12(10)18/h2-6H,13H2,1H3,(H,14,15,18)
InChIKeyKPZOWNFFHVSOOM-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.00
Rot. Bonds1

About 9-(4-amino-3-methylphenyl)-1H-purin-6-one

9-(4-amino-3-methylphenyl)-1H-purin-6-one (PubChem CID 135454051) has the molecular formula C12H11N5O and a molecular weight of 241.25 g/mol. Its IUPAC name is 9-(4-amino-3-methylphenyl)-1H-purin-6-one.

Molecular Properties

Compound Name9-(4-amino-3-methylphenyl)-1H-purin-6-one
PubChem CID135454051
Molecular FormulaC12H11N5O
Molecular Weight241.25 g/mol
Exact Mass241.10
IUPAC Name9-(4-amino-3-methylphenyl)-1H-purin-6-one
SMILESCc1cc(-n2cnc3c(=O)[nH]cnc32)ccc1N
InChIInChI=1S/C12H11N5O/c1-7-4-8(2-3-9(7)13)17-6-16-10-11(17)14-5-15-12(10)18/h2-6H,13H2,1H3,(H,14,15,18)
InChIKeyKPZOWNFFHVSOOM-UHFFFAOYSA-N
XLogP1.00
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(4-amino-3-methylphenyl)-1H-purin-6-one?
The IUPAC name of 9-(4-amino-3-methylphenyl)-1H-purin-6-one (CID 135454051) is 9-(4-amino-3-methylphenyl)-1H-purin-6-one.
What is the SMILES notation for 9-(4-amino-3-methylphenyl)-1H-purin-6-one?
The canonical SMILES for 9-(4-amino-3-methylphenyl)-1H-purin-6-one is Cc1cc(-n2cnc3c(=O)[nH]cnc32)ccc1N.
What is the InChIKey of 9-(4-amino-3-methylphenyl)-1H-purin-6-one?
The InChIKey is KPZOWNFFHVSOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O/c1-7-4-8(2-3-9(7)13)17-6-16-10-11(17)14-5-15-12(10)18/h2-6H,13H2,1H3,(H,14,15,18).
What are the key properties of 9-(4-amino-3-methylphenyl)-1H-purin-6-one?
9-(4-amino-3-methylphenyl)-1H-purin-6-one has a molecular weight of 241.25 g/mol, XLogP of 1.00, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-amino-3-methylphenyl)-1H-purin-6-one is sourced from PubChem (CID 135454051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).