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

C12H20N6O3 — CID 73257360

IUPAC7-(2-hydroxyethyl)-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(N1CCNCC1)N2CCO
InChIInChI=1S/C12H20N6O3/c1-16-9-8(10(20)15-12(16)21)18(6-7-19)11(14-9)17-4-2-13-3-5-17/h8-9,13,19H,2-7H2,1H3,(H,15,20,21)
InChIKeyLRANSGLISZSXTK-UHFFFAOYSA-N
MW296.33 g/mol
LogP-2.57
Rot. Bonds2

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

7-(2-hydroxyethyl)-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione (PubChem CID 73257360) has the molecular formula C12H20N6O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 7-(2-hydroxyethyl)-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxyethyl)-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
PubChem CID73257360
Molecular FormulaC12H20N6O3
Molecular Weight296.33 g/mol
Exact Mass296.16
IUPAC Name7-(2-hydroxyethyl)-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(N1CCNCC1)N2CCO
InChIInChI=1S/C12H20N6O3/c1-16-9-8(10(20)15-12(16)21)18(6-7-19)11(14-9)17-4-2-13-3-5-17/h8-9,13,19H,2-7H2,1H3,(H,15,20,21)
InChIKeyLRANSGLISZSXTK-UHFFFAOYSA-N
XLogP-2.57
TPSA100.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-2.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1,3,7-Trimethyl-8-[(2-morpholinoethyl)amino]-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 135490196
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
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
(4S,5S)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936429

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxyethyl)-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-(2-hydroxyethyl)-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione (CID 73257360) is 7-(2-hydroxyethyl)-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-(2-hydroxyethyl)-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-(2-hydroxyethyl)-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(N1CCNCC1)N2CCO.
What is the InChIKey of 7-(2-hydroxyethyl)-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione?
The InChIKey is LRANSGLISZSXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O3/c1-16-9-8(10(20)15-12(16)21)18(6-7-19)11(14-9)17-4-2-13-3-5-17/h8-9,13,19H,2-7H2,1H3,(H,15,20,21).
What are the key properties of 7-(2-hydroxyethyl)-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione?
7-(2-hydroxyethyl)-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione has a molecular weight of 296.33 g/mol, XLogP of -2.57, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxyethyl)-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73257360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).