ethyl 4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]piperazine-1-carboxylate

C15H22N6O4 — CID 3957507

IUPACethyl 4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)CC1
InChIInChI=1S/C15H22N6O4/c1-4-25-15(24)21-7-5-20(6-8-21)9-10-16-11-12(17-10)18(2)14(23)19(3)13(11)22/h4-9H2,1-3H3,(H,16,17)
InChIKeySOCXICWILWZNTG-UHFFFAOYSA-N
MW350.38 g/mol
LogP-0.77
Rot. Bonds3

About ethyl 4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]piperazine-1-carboxylate

ethyl 4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]piperazine-1-carboxylate (PubChem CID 3957507) 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-dioxo-7H-purin-8-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]piperazine-1-carboxylate
PubChem CID3957507
Molecular FormulaC15H22N6O4
Molecular Weight350.38 g/mol
Exact Mass350.17
IUPAC Nameethyl 4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)CC1
InChIInChI=1S/C15H22N6O4/c1-4-25-15(24)21-7-5-20(6-8-21)9-10-16-11-12(17-10)18(2)14(23)19(3)13(11)22/h4-9H2,1-3H3,(H,16,17)
InChIKeySOCXICWILWZNTG-UHFFFAOYSA-N
XLogP-0.77
TPSA105.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]piperazine-1-carboxylate 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

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
8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91949696
ethyl 4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]piperazine-1-carboxylate
CID 4860140
ethyl 4-[[1,3-dimethyl-7-[(2-methylphenyl)methyl]-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate
CID 666287
ethyl 3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]benzoate
CID 90404078
8-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 20704989
1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-7H-purine-2,6-dione
CID 936621
ethyl 4-[[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate
CID 4896053
1,3-dimethyl-8-(2-propoxyethyl)-7H-purine-2,6-dione
CID 90447937
8-ethoxy-1,3-dimethyl-7H-purine-2,6-dione
CID 14920513
1,3-dimethyl-8-(3-methylbut-2-enyl)-7H-purine-2,6-dione
CID 118982062

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]piperazine-1-carboxylate (CID 3957507) is ethyl 4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)CC1.
What is the InChIKey of ethyl 4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]piperazine-1-carboxylate?
The InChIKey is SOCXICWILWZNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O4/c1-4-25-15(24)21-7-5-20(6-8-21)9-10-16-11-12(17-10)18(2)14(23)19(3)13(11)22/h4-9H2,1-3H3,(H,16,17).
What are the key properties of ethyl 4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]piperazine-1-carboxylate?
ethyl 4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]piperazine-1-carboxylate has a molecular weight of 350.38 g/mol, XLogP of -0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 3957507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).