3-methyl-7-(3-methylbutyl)-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione

C15H25N5O2 — CID 78204184

IUPAC3-methyl-7-(3-methylbutyl)-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
SMILESCC(C)CCN1C(N2CCCC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C15H25N5O2/c1-10(2)6-9-20-11-12(18(3)15(22)17-13(11)21)16-14(20)19-7-4-5-8-19/h10-12H,4-9H2,1-3H3,(H,17,21,22)
InChIKeyMADLGNPUQFGNJI-UHFFFAOYSA-N
MW307.40 g/mol
LogP0.68
Rot. Bonds3

About 3-methyl-7-(3-methylbutyl)-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione

3-methyl-7-(3-methylbutyl)-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione (PubChem CID 78204184) has the molecular formula C15H25N5O2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 3-methyl-7-(3-methylbutyl)-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(3-methylbutyl)-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
PubChem CID78204184
Molecular FormulaC15H25N5O2
Molecular Weight307.40 g/mol
Exact Mass307.20
IUPAC Name3-methyl-7-(3-methylbutyl)-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
SMILESCC(C)CCN1C(N2CCCC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C15H25N5O2/c1-10(2)6-9-20-11-12(18(3)15(22)17-13(11)21)16-14(20)19-7-4-5-8-19/h10-12H,4-9H2,1-3H3,(H,17,21,22)
InChIKeyMADLGNPUQFGNJI-UHFFFAOYSA-N
XLogP0.68
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(3-methylbutyl)-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-7-(3-methylbutyl)-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione (CID 78204184) is 3-methyl-7-(3-methylbutyl)-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(3-methylbutyl)-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-7-(3-methylbutyl)-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione is CC(C)CCN1C(N2CCCC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 3-methyl-7-(3-methylbutyl)-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione?
The InChIKey is MADLGNPUQFGNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2/c1-10(2)6-9-20-11-12(18(3)15(22)17-13(11)21)16-14(20)19-7-4-5-8-19/h10-12H,4-9H2,1-3H3,(H,17,21,22).
What are the key properties of 3-methyl-7-(3-methylbutyl)-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione?
3-methyl-7-(3-methylbutyl)-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione has a molecular weight of 307.40 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(3-methylbutyl)-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78204184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).