6-(3-ethyl-2,6-dioxo-7H-purin-8-yl)pyridine-3-carbonitrile

C13H10N6O2 — CID 115925575

IUPAC6-(3-ethyl-2,6-dioxo-7H-purin-8-yl)pyridine-3-carbonitrile
SMILESCCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(C#N)cn3)nc21
InChIInChI=1S/C13H10N6O2/c1-2-19-11-9(12(20)18-13(19)21)16-10(17-11)8-4-3-7(5-14)6-15-8/h3-4,6H,2H2,1H3,(H,16,17)(H,18,20,21)
InChIKeyJZNGBPOKMCTCLK-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.37
Rot. Bonds2

About 6-(3-ethyl-2,6-dioxo-7H-purin-8-yl)pyridine-3-carbonitrile

6-(3-ethyl-2,6-dioxo-7H-purin-8-yl)pyridine-3-carbonitrile (PubChem CID 115925575) has the molecular formula C13H10N6O2 and a molecular weight of 282.26 g/mol. Its IUPAC name is 6-(3-ethyl-2,6-dioxo-7H-purin-8-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(3-ethyl-2,6-dioxo-7H-purin-8-yl)pyridine-3-carbonitrile
PubChem CID115925575
Molecular FormulaC13H10N6O2
Molecular Weight282.26 g/mol
Exact Mass282.09
IUPAC Name6-(3-ethyl-2,6-dioxo-7H-purin-8-yl)pyridine-3-carbonitrile
SMILESCCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(C#N)cn3)nc21
InChIInChI=1S/C13H10N6O2/c1-2-19-11-9(12(20)18-13(19)21)16-10(17-11)8-4-3-7(5-14)6-15-8/h3-4,6H,2H2,1H3,(H,16,17)(H,18,20,21)
InChIKeyJZNGBPOKMCTCLK-UHFFFAOYSA-N
XLogP0.37
TPSA120.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethyl-2,6-dioxo-7H-purin-8-yl)pyridine-3-carbonitrile?
The IUPAC name of 6-(3-ethyl-2,6-dioxo-7H-purin-8-yl)pyridine-3-carbonitrile (CID 115925575) is 6-(3-ethyl-2,6-dioxo-7H-purin-8-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(3-ethyl-2,6-dioxo-7H-purin-8-yl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(3-ethyl-2,6-dioxo-7H-purin-8-yl)pyridine-3-carbonitrile is CCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(C#N)cn3)nc21.
What is the InChIKey of 6-(3-ethyl-2,6-dioxo-7H-purin-8-yl)pyridine-3-carbonitrile?
The InChIKey is JZNGBPOKMCTCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6O2/c1-2-19-11-9(12(20)18-13(19)21)16-10(17-11)8-4-3-7(5-14)6-15-8/h3-4,6H,2H2,1H3,(H,16,17)(H,18,20,21).
What are the key properties of 6-(3-ethyl-2,6-dioxo-7H-purin-8-yl)pyridine-3-carbonitrile?
6-(3-ethyl-2,6-dioxo-7H-purin-8-yl)pyridine-3-carbonitrile has a molecular weight of 282.26 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethyl-2,6-dioxo-7H-purin-8-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 115925575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).