ethyl 2-[4-(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate

C16H26N6O4 — CID 73284487

IUPACethyl 2-[4-(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C2=NC3C(C(=O)NC(=O)N3C)N2CC)CC1
InChIInChI=1S/C16H26N6O4/c1-4-22-12-13(19(3)16(25)18-14(12)24)17-15(22)21-8-6-20(7-9-21)10-11(23)26-5-2/h12-13H,4-10H2,1-3H3,(H,18,24,25)
InChIKeyRGVINNWIPLAKJJ-UHFFFAOYSA-N
MW366.42 g/mol
LogP-1.27
Rot. Bonds4

About ethyl 2-[4-(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate

ethyl 2-[4-(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate (PubChem CID 73284487) has the molecular formula C16H26N6O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is ethyl 2-[4-(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
PubChem CID73284487
Molecular FormulaC16H26N6O4
Molecular Weight366.42 g/mol
Exact Mass366.20
IUPAC Nameethyl 2-[4-(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C2=NC3C(C(=O)NC(=O)N3C)N2CC)CC1
InChIInChI=1S/C16H26N6O4/c1-4-22-12-13(19(3)16(25)18-14(12)24)17-15(22)21-8-6-20(7-9-21)10-11(23)26-5-2/h12-13H,4-10H2,1-3H3,(H,18,24,25)
InChIKeyRGVINNWIPLAKJJ-UHFFFAOYSA-N
XLogP-1.27
TPSA97.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 5-1.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[4-(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3,7-Trimethyl-8-[(2-morpholinoethyl)amino]-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 135490196
methyl (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate
CID 118471983
methyl 2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate
CID 118471984
methyl (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
CID 118472145
Methyl 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
CID 118472146
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 ethyl 2-[4-(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate (CID 73284487) is ethyl 2-[4-(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate is CCOC(=O)CN1CCN(C2=NC3C(C(=O)NC(=O)N3C)N2CC)CC1.
What is the InChIKey of ethyl 2-[4-(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate?
The InChIKey is RGVINNWIPLAKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O4/c1-4-22-12-13(19(3)16(25)18-14(12)24)17-15(22)21-8-6-20(7-9-21)10-11(23)26-5-2/h12-13H,4-10H2,1-3H3,(H,18,24,25).
What are the key properties of ethyl 2-[4-(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate?
ethyl 2-[4-(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate has a molecular weight of 366.42 g/mol, XLogP of -1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate is sourced from PubChem (CID 73284487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).