8-(2-amino-3-methylphenyl)-3,7-dihydropurine-2,6-dione

C12H11N5O2 — CID 114402197

IUPAC8-(2-amino-3-methylphenyl)-3,7-dihydropurine-2,6-dione
SMILESCc1cccc(-c2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)c1N
InChIInChI=1S/C12H11N5O2/c1-5-3-2-4-6(7(5)13)9-14-8-10(15-9)16-12(19)17-11(8)18/h2-4H,13H2,1H3,(H3,14,15,16,17,18,19)
InChIKeyUTBVMCFTHBCLAD-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.50
Rot. Bonds1

About 8-(2-amino-3-methylphenyl)-3,7-dihydropurine-2,6-dione

8-(2-amino-3-methylphenyl)-3,7-dihydropurine-2,6-dione (PubChem CID 114402197) has the molecular formula C12H11N5O2 and a molecular weight of 257.25 g/mol. Its IUPAC name is 8-(2-amino-3-methylphenyl)-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(2-amino-3-methylphenyl)-3,7-dihydropurine-2,6-dione
PubChem CID114402197
Molecular FormulaC12H11N5O2
Molecular Weight257.25 g/mol
Exact Mass257.09
IUPAC Name8-(2-amino-3-methylphenyl)-3,7-dihydropurine-2,6-dione
SMILESCc1cccc(-c2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)c1N
InChIInChI=1S/C12H11N5O2/c1-5-3-2-4-6(7(5)13)9-14-8-10(15-9)16-12(19)17-11(8)18/h2-4H,13H2,1H3,(H3,14,15,16,17,18,19)
InChIKeyUTBVMCFTHBCLAD-UHFFFAOYSA-N
XLogP0.50
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-(4-methylthiophen-3-yl)-3,7-dihydropurine-2,6-dione
CID 114402824
8-(4-methylphenyl)-3,7-dihydropurine-2,6-dione
CID 113229238
8-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,7-dihydropurine-2,6-dione
CID 114403014
8-(2,6-dichlorophenyl)-3,7-dihydropurine-2,6-dione
CID 114402874
8-(2,6-difluoro-3-methylphenyl)-3,7-dihydropurine-2,6-dione
CID 114402968
8-(2-oxo-1H-quinolin-3-yl)-3,7-dihydropurine-2,6-dione
CID 46186590
8-(2,4-dihydroxyphenyl)-3,7-dihydropurine-2,6-dione
CID 136903882
8-(1-benzofuran-3-yl)-3,7-dihydropurine-2,6-dione
CID 115749614
8-[4-(methylamino)phenyl]-3,7-dihydropurine-2,6-dione
CID 114402176
8-(1-methylpyrazol-3-yl)-3,7-dihydropurine-2,6-dione
CID 136980722
8-(3,5-dichlorophenyl)-3,7-dihydropurine-2,6-dione
CID 115600453
8-(3,5-dimethoxyphenyl)-3,7-dihydropurine-2,6-dione
CID 115600427

Frequently Asked Questions

What is the IUPAC name of 8-(2-amino-3-methylphenyl)-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-(2-amino-3-methylphenyl)-3,7-dihydropurine-2,6-dione (CID 114402197) is 8-(2-amino-3-methylphenyl)-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(2-amino-3-methylphenyl)-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-(2-amino-3-methylphenyl)-3,7-dihydropurine-2,6-dione is Cc1cccc(-c2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)c1N.
What is the InChIKey of 8-(2-amino-3-methylphenyl)-3,7-dihydropurine-2,6-dione?
The InChIKey is UTBVMCFTHBCLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2/c1-5-3-2-4-6(7(5)13)9-14-8-10(15-9)16-12(19)17-11(8)18/h2-4H,13H2,1H3,(H3,14,15,16,17,18,19).
What are the key properties of 8-(2-amino-3-methylphenyl)-3,7-dihydropurine-2,6-dione?
8-(2-amino-3-methylphenyl)-3,7-dihydropurine-2,6-dione has a molecular weight of 257.25 g/mol, XLogP of 0.50, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-amino-3-methylphenyl)-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 114402197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).