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

C15H22N6O4 — CID 4860140

IUPACethyl 4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1
InChIInChI=1S/C15H22N6O4/c1-4-25-15(24)20-7-5-19(6-8-20)10-21-9-16-12-11(21)13(22)18(3)14(23)17(12)2/h9H,4-8,10H2,1-3H3
InChIKeyBPBJXBYJIORFII-UHFFFAOYSA-N
MW350.38 g/mol
LogP-0.83
Rot. Bonds3

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

ethyl 4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]piperazine-1-carboxylate (PubChem CID 4860140) has the molecular formula C15H22N6O4 and a molecular weight of 350.38 g/mol. Its IUPAC name is ethyl 4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]piperazine-1-carboxylate
PubChem CID4860140
Molecular FormulaC15H22N6O4
Molecular Weight350.38 g/mol
Exact Mass350.17
IUPAC Nameethyl 4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1
InChIInChI=1S/C15H22N6O4/c1-4-25-15(24)20-7-5-19(6-8-20)10-21-9-16-12-11(21)13(22)18(3)14(23)17(12)2/h9H,4-8,10H2,1-3H3
InChIKeyBPBJXBYJIORFII-UHFFFAOYSA-N
XLogP-0.83
TPSA94.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 5-0.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate
CID 1116251
7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione
CID 31310638
1,3-dimethyl-7-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 936005
(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl ethyl carbonate
CID 23455264
ethyl 4-[(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate
CID 666088
ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]methyl]piperazine-1-carboxylate
CID 4860112
1,3-dimethyl-7-[(4-phenylpiperidin-1-yl)methyl]purine-2,6-dione
CID 58493577
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
ethyl 4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]piperazine-1-carboxylate
CID 3957507
diethyl 5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzene-1,3-dicarboxylate
CID 16550938
ethyl (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 26433996

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]piperazine-1-carboxylate (CID 4860140) is ethyl 4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1.
What is the InChIKey of ethyl 4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]piperazine-1-carboxylate?
The InChIKey is BPBJXBYJIORFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O4/c1-4-25-15(24)20-7-5-19(6-8-20)10-21-9-16-12-11(21)13(22)18(3)14(23)17(12)2/h9H,4-8,10H2,1-3H3.
What are the key properties of ethyl 4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]piperazine-1-carboxylate?
ethyl 4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]piperazine-1-carboxylate has a molecular weight of 350.38 g/mol, XLogP of -0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 4860140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).