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

C14H24N6O3 — CID 73327293

IUPAC7-ethyl-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCN1C(N2CCN(CCO)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C14H24N6O3/c1-3-20-10-11(17(2)14(23)16-12(10)22)15-13(20)19-6-4-18(5-7-19)8-9-21/h10-11,21H,3-9H2,1-2H3,(H,16,22,23)
InChIKeyWMJRUTKUDDOYQE-UHFFFAOYSA-N
MW324.39 g/mol
LogP-1.84
Rot. Bonds3

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

7-ethyl-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 73327293) has the molecular formula C14H24N6O3 and a molecular weight of 324.39 g/mol. Its IUPAC name is 7-ethyl-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-ethyl-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID73327293
Molecular FormulaC14H24N6O3
Molecular Weight324.39 g/mol
Exact Mass324.19
IUPAC Name7-ethyl-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCN1C(N2CCN(CCO)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C14H24N6O3/c1-3-20-10-11(17(2)14(23)16-12(10)22)15-13(20)19-6-4-18(5-7-19)8-9-21/h10-11,21H,3-9H2,1-2H3,(H,16,22,23)
InChIKeyWMJRUTKUDDOYQE-UHFFFAOYSA-N
XLogP-1.84
TPSA91.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 5-1.84
H-Bond Donors ≤ 52
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
8-[4-(2,2-Difluoroethyl)piperazin-1-yl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 133569139
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
(4R,5S)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936430
(4R,5S)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936431

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-ethyl-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione (CID 73327293) is 7-ethyl-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-ethyl-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-ethyl-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione is CCN1C(N2CCN(CCO)CC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 7-ethyl-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is WMJRUTKUDDOYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O3/c1-3-20-10-11(17(2)14(23)16-12(10)22)15-13(20)19-6-4-18(5-7-19)8-9-21/h10-11,21H,3-9H2,1-2H3,(H,16,22,23).
What are the key properties of 7-ethyl-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione?
7-ethyl-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 324.39 g/mol, XLogP of -1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73327293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).