8-[2-(furan-2-yl)ethylamino]-1,3-dimethyl-7H-purine-2,6-dione

C13H15N5O3 — CID 61023544

IUPAC8-[2-(furan-2-yl)ethylamino]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(NCCc3ccco3)nc2n(C)c1=O
InChIInChI=1S/C13H15N5O3/c1-17-10-9(11(19)18(2)13(17)20)15-12(16-10)14-6-5-8-4-3-7-21-8/h3-4,7H,5-6H2,1-2H3,(H2,14,15,16)
InChIKeyOYIIVYSYKQAOON-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.21
Rot. Bonds4

About 8-[2-(furan-2-yl)ethylamino]-1,3-dimethyl-7H-purine-2,6-dione

8-[2-(furan-2-yl)ethylamino]-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 61023544) has the molecular formula C13H15N5O3 and a molecular weight of 289.29 g/mol. Its IUPAC name is 8-[2-(furan-2-yl)ethylamino]-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[2-(furan-2-yl)ethylamino]-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID61023544
Molecular FormulaC13H15N5O3
Molecular Weight289.29 g/mol
Exact Mass289.12
IUPAC Name8-[2-(furan-2-yl)ethylamino]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(NCCc3ccco3)nc2n(C)c1=O
InChIInChI=1S/C13H15N5O3/c1-17-10-9(11(19)18(2)13(17)20)15-12(16-10)14-6-5-8-4-3-7-21-8/h3-4,7H,5-6H2,1-2H3,(H2,14,15,16)
InChIKeyOYIIVYSYKQAOON-UHFFFAOYSA-N
XLogP0.21
TPSA97.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(furan-2-yl)ethylamino]-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[2-(furan-2-yl)ethylamino]-1,3-dimethyl-7H-purine-2,6-dione (CID 61023544) is 8-[2-(furan-2-yl)ethylamino]-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[2-(furan-2-yl)ethylamino]-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[2-(furan-2-yl)ethylamino]-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(NCCc3ccco3)nc2n(C)c1=O.
What is the InChIKey of 8-[2-(furan-2-yl)ethylamino]-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is OYIIVYSYKQAOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-17-10-9(11(19)18(2)13(17)20)15-12(16-10)14-6-5-8-4-3-7-21-8/h3-4,7H,5-6H2,1-2H3,(H2,14,15,16).
What are the key properties of 8-[2-(furan-2-yl)ethylamino]-1,3-dimethyl-7H-purine-2,6-dione?
8-[2-(furan-2-yl)ethylamino]-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 289.29 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(furan-2-yl)ethylamino]-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 61023544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).