ethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate

C16H22N6O5 — CID 1116251

IUPACethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1
InChIInChI=1S/C16H22N6O5/c1-4-27-16(26)21-7-5-20(6-8-21)11(23)9-22-10-17-13-12(22)14(24)19(3)15(25)18(13)2/h10H,4-9H2,1-3H3
InChIKeyWXOQPWHVQUSXBX-UHFFFAOYSA-N
MW378.39 g/mol
LogP-1.27
Rot. Bonds3

About ethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate (PubChem CID 1116251) has the molecular formula C16H22N6O5 and a molecular weight of 378.39 g/mol. Its IUPAC name is ethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate
PubChem CID1116251
Molecular FormulaC16H22N6O5
Molecular Weight378.39 g/mol
Exact Mass378.17
IUPAC Nameethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1
InChIInChI=1S/C16H22N6O5/c1-4-27-16(26)21-7-5-20(6-8-21)11(23)9-22-10-17-13-12(22)14(24)19(3)15(25)18(13)2/h10H,4-9H2,1-3H3
InChIKeyWXOQPWHVQUSXBX-UHFFFAOYSA-N
XLogP-1.27
TPSA111.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 5-1.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]piperazine-1-carboxylate
CID 4860140
(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl ethyl carbonate
CID 23455264
N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-1,4-diazepan-1-yl]acetamide
CID 3856684
1,3-dimethyl-7-[2-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]purine-2,6-dione
CID 23878240
diethyl 5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzene-1,3-dicarboxylate
CID 16550938
(3S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperidine-3-carboxylic acid
CID 92659273
1,3-dimethyl-7-[2-oxo-2-(4-thiophen-3-ylpiperidin-1-yl)ethyl]purine-2,6-dione
CID 90522411
1,3-dimethyl-7-[2-oxo-2-[4-(triazol-1-yl)piperidin-1-yl]ethyl]purine-2,6-dione
CID 121151310
2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4692441
7-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 40809617
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 25390660
7-[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 46898190

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate (CID 1116251) is ethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1.
What is the InChIKey of ethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is WXOQPWHVQUSXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O5/c1-4-27-16(26)21-7-5-20(6-8-21)11(23)9-22-10-17-13-12(22)14(24)19(3)15(25)18(13)2/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 378.39 g/mol, XLogP of -1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 1116251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).