8-[4-(2-hydroxyethylamino)phenyl]-3,7-dihydropurine-2,6-dione

C13H13N5O3 — CID 114402276

IUPAC8-[4-(2-hydroxyethylamino)phenyl]-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(-c3ccc(NCCO)cc3)nc2[nH]1
InChIInChI=1S/C13H13N5O3/c19-6-5-14-8-3-1-7(2-4-8)10-15-9-11(16-10)17-13(21)18-12(9)20/h1-4,14,19H,5-6H2,(H3,15,16,17,18,20,21)
InChIKeyCNNNQBYQIIUYTR-UHFFFAOYSA-N
MW287.28 g/mol
LogP0.01
Rot. Bonds4

About 8-[4-(2-hydroxyethylamino)phenyl]-3,7-dihydropurine-2,6-dione

8-[4-(2-hydroxyethylamino)phenyl]-3,7-dihydropurine-2,6-dione (PubChem CID 114402276) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is 8-[4-(2-hydroxyethylamino)phenyl]-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[4-(2-hydroxyethylamino)phenyl]-3,7-dihydropurine-2,6-dione
PubChem CID114402276
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name8-[4-(2-hydroxyethylamino)phenyl]-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(-c3ccc(NCCO)cc3)nc2[nH]1
InChIInChI=1S/C13H13N5O3/c19-6-5-14-8-3-1-7(2-4-8)10-15-9-11(16-10)17-13(21)18-12(9)20/h1-4,14,19H,5-6H2,(H3,15,16,17,18,20,21)
InChIKeyCNNNQBYQIIUYTR-UHFFFAOYSA-N
XLogP0.01
TPSA126.66 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

8-[4-(methylamino)phenyl]-3,7-dihydropurine-2,6-dione
CID 114402176
8-(4-methylphenyl)-3,7-dihydropurine-2,6-dione
CID 113229238
8-[(4-hydroxyanilino)methyl]-3,7-dihydropurine-2,6-dione
CID 114402204
8-(3,5-dichlorophenyl)-3,7-dihydropurine-2,6-dione
CID 115600453
8-(4-bromo-3-fluorophenyl)-3,7-dihydropurine-2,6-dione
CID 115701685
8-(2,6-difluoro-3-methylphenyl)-3,7-dihydropurine-2,6-dione
CID 114402968
8-(2,4-dihydroxyphenyl)-3,7-dihydropurine-2,6-dione
CID 136903882
2-[4-(3H-imidazo[4,5-c]pyridin-2-yl)anilino]ethanol
CID 63268630
8-(1H-pyrazol-4-yl)-3,7-dihydropurine-2,6-dione
CID 91126174
8-(2,6-dichlorophenyl)-3,7-dihydropurine-2,6-dione
CID 114402874
2-[4-(6-fluoro-1H-benzimidazol-2-yl)anilino]ethanol
CID 60837203
8-[3-(chloromethyl)phenyl]-3,7-dihydropurine-2,6-dione
CID 114402436

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-hydroxyethylamino)phenyl]-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-[4-(2-hydroxyethylamino)phenyl]-3,7-dihydropurine-2,6-dione (CID 114402276) is 8-[4-(2-hydroxyethylamino)phenyl]-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[4-(2-hydroxyethylamino)phenyl]-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-[4-(2-hydroxyethylamino)phenyl]-3,7-dihydropurine-2,6-dione is O=c1[nH]c(=O)c2[nH]c(-c3ccc(NCCO)cc3)nc2[nH]1.
What is the InChIKey of 8-[4-(2-hydroxyethylamino)phenyl]-3,7-dihydropurine-2,6-dione?
The InChIKey is CNNNQBYQIIUYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3/c19-6-5-14-8-3-1-7(2-4-8)10-15-9-11(16-10)17-13(21)18-12(9)20/h1-4,14,19H,5-6H2,(H3,15,16,17,18,20,21).
What are the key properties of 8-[4-(2-hydroxyethylamino)phenyl]-3,7-dihydropurine-2,6-dione?
8-[4-(2-hydroxyethylamino)phenyl]-3,7-dihydropurine-2,6-dione has a molecular weight of 287.28 g/mol, XLogP of 0.01, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2-hydroxyethylamino)phenyl]-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 114402276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).