8-[2-(2-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione

C13H13N5O2 — CID 107272712

IUPAC8-[2-(2-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione
SMILESNc1ccccc1CCc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
InChIInChI=1S/C13H13N5O2/c14-8-4-2-1-3-7(8)5-6-9-15-10-11(16-9)17-13(20)18-12(10)19/h1-4H,5-6,14H2,(H3,15,16,17,18,19,20)
InChIKeyCLZHYTPJBFPJOW-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.31
Rot. Bonds3

About 8-[2-(2-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione

8-[2-(2-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione (PubChem CID 107272712) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 8-[2-(2-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(2-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione
PubChem CID107272712
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name8-[2-(2-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione
SMILESNc1ccccc1CCc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
InChIInChI=1S/C13H13N5O2/c14-8-4-2-1-3-7(8)5-6-9-15-10-11(16-9)17-13(20)18-12(10)19/h1-4H,5-6,14H2,(H3,15,16,17,18,19,20)
InChIKeyCLZHYTPJBFPJOW-UHFFFAOYSA-N
XLogP0.31
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-[2-(2-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(3-amino-3-phenylpropyl)-3,7-dihydropurine-2,6-dione
CID 114402191
8-[2-(3-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione
CID 114402262
8-benzyl-3,7-dihydropurine-2,6-dione
CID 18435695
8-propyl-3,7-dihydropurine-2,6-dione;hydrochloride
CID 162308882
8-(phenoxymethyl)-3,7-dihydropurine-2,6-dione
CID 114402809
8-(hydroxymethyl)-3,7-dihydropurine-2,6-dione
CID 115647659
8-(3-chloropropyl)-3,7-dihydropurine-2,6-dione
CID 114402437
8-(7-hydroxyheptyl)-3,7-dihydropurine-2,6-dione
CID 54052598
8-[3-(2-aminoethyl)-4,4-dimethylpentyl]-3,7-dihydropurine-2,6-dione
CID 114402156
8-[(4-hydroxyanilino)methyl]-3,7-dihydropurine-2,6-dione
CID 114402204
8-(2-piperidin-4-ylethyl)-3,7-dihydropurine-2,6-dione
CID 114402403
2-[2-(4,5-difluoro-1H-benzimidazol-2-yl)ethyl]aniline
CID 107272709

Frequently Asked Questions

What is the IUPAC name of 8-[2-(2-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-[2-(2-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione (CID 107272712) is 8-[2-(2-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[2-(2-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-[2-(2-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione is Nc1ccccc1CCc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1.
What is the InChIKey of 8-[2-(2-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione?
The InChIKey is CLZHYTPJBFPJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c14-8-4-2-1-3-7(8)5-6-9-15-10-11(16-9)17-13(20)18-12(10)19/h1-4H,5-6,14H2,(H3,15,16,17,18,19,20).
What are the key properties of 8-[2-(2-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione?
8-[2-(2-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione has a molecular weight of 271.28 g/mol, XLogP of 0.31, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2-aminophenyl)ethyl]-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 107272712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).