3-butyl-7-ethyl-8-pyridin-2-ylpurine-2,6-dione

C16H19N5O2 — CID 9464177

IUPAC3-butyl-7-ethyl-8-pyridin-2-ylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccccn1)n2CC
InChIInChI=1S/C16H19N5O2/c1-3-5-10-21-14-12(15(22)19-16(21)23)20(4-2)13(18-14)11-8-6-7-9-17-11/h6-9H,3-5,10H2,1-2H3,(H,19,22,23)
InChIKeyLSWRWYRIIHDJQS-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.77
Rot. Bonds5

About 3-butyl-7-ethyl-8-pyridin-2-ylpurine-2,6-dione

3-butyl-7-ethyl-8-pyridin-2-ylpurine-2,6-dione (PubChem CID 9464177) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 3-butyl-7-ethyl-8-pyridin-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-ethyl-8-pyridin-2-ylpurine-2,6-dione
PubChem CID9464177
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name3-butyl-7-ethyl-8-pyridin-2-ylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccccn1)n2CC
InChIInChI=1S/C16H19N5O2/c1-3-5-10-21-14-12(15(22)19-16(21)23)20(4-2)13(18-14)11-8-6-7-9-17-11/h6-9H,3-5,10H2,1-2H3,(H,19,22,23)
InChIKeyLSWRWYRIIHDJQS-UHFFFAOYSA-N
XLogP1.77
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-ethyl-8-pyridin-2-ylpurine-2,6-dione?
The IUPAC name of 3-butyl-7-ethyl-8-pyridin-2-ylpurine-2,6-dione (CID 9464177) is 3-butyl-7-ethyl-8-pyridin-2-ylpurine-2,6-dione.
What is the SMILES notation for 3-butyl-7-ethyl-8-pyridin-2-ylpurine-2,6-dione?
The canonical SMILES for 3-butyl-7-ethyl-8-pyridin-2-ylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccccn1)n2CC.
What is the InChIKey of 3-butyl-7-ethyl-8-pyridin-2-ylpurine-2,6-dione?
The InChIKey is LSWRWYRIIHDJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-3-5-10-21-14-12(15(22)19-16(21)23)20(4-2)13(18-14)11-8-6-7-9-17-11/h6-9H,3-5,10H2,1-2H3,(H,19,22,23).
What are the key properties of 3-butyl-7-ethyl-8-pyridin-2-ylpurine-2,6-dione?
3-butyl-7-ethyl-8-pyridin-2-ylpurine-2,6-dione has a molecular weight of 313.36 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-ethyl-8-pyridin-2-ylpurine-2,6-dione is sourced from PubChem (CID 9464177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).