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

C13H21N5O3 — CID 78203621

IUPAC7-(2-hydroxyethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(N1CCCCC1)N2CCO
InChIInChI=1S/C13H21N5O3/c1-16-10-9(11(20)15-13(16)21)18(7-8-19)12(14-10)17-5-3-2-4-6-17/h9-10,19H,2-8H2,1H3,(H,15,20,21)
InChIKeyLMQYTZKIGVUYJV-UHFFFAOYSA-N
MW295.34 g/mol
LogP-0.99
Rot. Bonds2

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

7-(2-hydroxyethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione (PubChem CID 78203621) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 7-(2-hydroxyethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxyethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
PubChem CID78203621
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name7-(2-hydroxyethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(N1CCCCC1)N2CCO
InChIInChI=1S/C13H21N5O3/c1-16-10-9(11(20)15-13(16)21)18(7-8-19)12(14-10)17-5-3-2-4-6-17/h9-10,19H,2-8H2,1H3,(H,15,20,21)
InChIKeyLMQYTZKIGVUYJV-UHFFFAOYSA-N
XLogP-0.99
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US10981917, Example 163
CID 156907869
N,N-diethyl-5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carboximidamide
CID 142690152
N,N-diethyl-5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carboxamide
CID 142690157
5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carbonitrile
CID 142690168
N-ethyl-5-hydroxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carboxamide
CID 142690184
1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 4090639
1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 4090640
(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936424
(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936425
(4R,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936426
(4R,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936427
(4S,5S)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936428

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxyethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-(2-hydroxyethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione (CID 78203621) is 7-(2-hydroxyethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-(2-hydroxyethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-(2-hydroxyethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(N1CCCCC1)N2CCO.
What is the InChIKey of 7-(2-hydroxyethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione?
The InChIKey is LMQYTZKIGVUYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-16-10-9(11(20)15-13(16)21)18(7-8-19)12(14-10)17-5-3-2-4-6-17/h9-10,19H,2-8H2,1H3,(H,15,20,21).
What are the key properties of 7-(2-hydroxyethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione?
7-(2-hydroxyethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione has a molecular weight of 295.34 g/mol, XLogP of -0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxyethyl)-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78203621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).