ethyl 4-[(7-butyl-3-methyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate

C18H28N6O4 — CID 3241068

IUPACethyl 4-[(7-butyl-3-methyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate
SMILESCCCCn1c(CN2CCN(C(=O)OCC)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H28N6O4/c1-4-6-7-24-13(19-15-14(24)16(25)20-17(26)21(15)3)12-22-8-10-23(11-9-22)18(27)28-5-2/h4-12H2,1-3H3,(H,20,25,26)
InChIKeyULKFFEYQYSHSHH-UHFFFAOYSA-N
MW392.46 g/mol
LogP0.50
Rot. Bonds6

About ethyl 4-[(7-butyl-3-methyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate

ethyl 4-[(7-butyl-3-methyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate (PubChem CID 3241068) has the molecular formula C18H28N6O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is ethyl 4-[(7-butyl-3-methyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(7-butyl-3-methyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate
PubChem CID3241068
Molecular FormulaC18H28N6O4
Molecular Weight392.46 g/mol
Exact Mass392.22
IUPAC Nameethyl 4-[(7-butyl-3-methyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate
SMILESCCCCn1c(CN2CCN(C(=O)OCC)CC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H28N6O4/c1-4-6-7-24-13(19-15-14(24)16(25)20-17(26)21(15)3)12-22-8-10-23(11-9-22)18(27)28-5-2/h4-12H2,1-3H3,(H,20,25,26)
InChIKeyULKFFEYQYSHSHH-UHFFFAOYSA-N
XLogP0.50
TPSA105.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[(7-butyl-3-methyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate
CID 16616161
ethyl 4-[(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate
CID 666088
ethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate
CID 47011027
ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]methyl]piperazine-1-carboxylate
CID 4860112
ethyl 2-[8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxopurin-7-yl]acetate
CID 4909127
7-(2-methoxyethyl)-3-methyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
CID 4906288
ethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate
CID 3097617
8-(4-acetylpiperazin-1-yl)-7-hexyl-3-methylpurine-2,6-dione
CID 66491456
2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 55432347
ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3120051
8-(4-ethylpiperazin-1-yl)-7-heptyl-3-methylpurine-2,6-dione
CID 3795266
8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-oxopropyl)purine-2,6-dione
CID 4908681

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(7-butyl-3-methyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(7-butyl-3-methyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate (CID 3241068) is ethyl 4-[(7-butyl-3-methyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(7-butyl-3-methyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(7-butyl-3-methyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate is CCCCn1c(CN2CCN(C(=O)OCC)CC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of ethyl 4-[(7-butyl-3-methyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate?
The InChIKey is ULKFFEYQYSHSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O4/c1-4-6-7-24-13(19-15-14(24)16(25)20-17(26)21(15)3)12-22-8-10-23(11-9-22)18(27)28-5-2/h4-12H2,1-3H3,(H,20,25,26).
What are the key properties of ethyl 4-[(7-butyl-3-methyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate?
ethyl 4-[(7-butyl-3-methyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(7-butyl-3-methyl-2,6-dioxopurin-8-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 3241068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).