3-ethyl-7-methyl-1-pyrrolidin-3-ylpurine-2,6-dione

C12H17N5O2 — CID 82466211

IUPAC3-ethyl-7-methyl-1-pyrrolidin-3-ylpurine-2,6-dione
SMILESCCn1c(=O)n(C2CCNC2)c(=O)c2c1ncn2C
InChIInChI=1S/C12H17N5O2/c1-3-16-10-9(15(2)7-14-10)11(18)17(12(16)19)8-4-5-13-6-8/h7-8,13H,3-6H2,1-2H3
InChIKeyUDZBRYASJUWPAQ-UHFFFAOYSA-N
MW263.30 g/mol
LogP-0.55
Rot. Bonds2

About 3-ethyl-7-methyl-1-pyrrolidin-3-ylpurine-2,6-dione

3-ethyl-7-methyl-1-pyrrolidin-3-ylpurine-2,6-dione (PubChem CID 82466211) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-ethyl-7-methyl-1-pyrrolidin-3-ylpurine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-7-methyl-1-pyrrolidin-3-ylpurine-2,6-dione
PubChem CID82466211
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name3-ethyl-7-methyl-1-pyrrolidin-3-ylpurine-2,6-dione
SMILESCCn1c(=O)n(C2CCNC2)c(=O)c2c1ncn2C
InChIInChI=1S/C12H17N5O2/c1-3-16-10-9(15(2)7-14-10)11(18)17(12(16)19)8-4-5-13-6-8/h7-8,13H,3-6H2,1-2H3
InChIKeyUDZBRYASJUWPAQ-UHFFFAOYSA-N
XLogP-0.55
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-methyl-1-pyrrolidin-3-ylpurine-2,6-dione?
The IUPAC name of 3-ethyl-7-methyl-1-pyrrolidin-3-ylpurine-2,6-dione (CID 82466211) is 3-ethyl-7-methyl-1-pyrrolidin-3-ylpurine-2,6-dione.
What is the SMILES notation for 3-ethyl-7-methyl-1-pyrrolidin-3-ylpurine-2,6-dione?
The canonical SMILES for 3-ethyl-7-methyl-1-pyrrolidin-3-ylpurine-2,6-dione is CCn1c(=O)n(C2CCNC2)c(=O)c2c1ncn2C.
What is the InChIKey of 3-ethyl-7-methyl-1-pyrrolidin-3-ylpurine-2,6-dione?
The InChIKey is UDZBRYASJUWPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-3-16-10-9(15(2)7-14-10)11(18)17(12(16)19)8-4-5-13-6-8/h7-8,13H,3-6H2,1-2H3.
What are the key properties of 3-ethyl-7-methyl-1-pyrrolidin-3-ylpurine-2,6-dione?
3-ethyl-7-methyl-1-pyrrolidin-3-ylpurine-2,6-dione has a molecular weight of 263.30 g/mol, XLogP of -0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-methyl-1-pyrrolidin-3-ylpurine-2,6-dione is sourced from PubChem (CID 82466211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).