ethyl 4-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate

C19H32N6O4 — CID 73282233

IUPACethyl 4-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC2=NC3C(C(=O)NC(=O)N3C)N2CCC(C)C)CC1
InChIInChI=1S/C19H32N6O4/c1-5-29-19(28)24-10-8-23(9-11-24)12-14-20-16-15(25(14)7-6-13(2)3)17(26)21-18(27)22(16)4/h13,15-16H,5-12H2,1-4H3,(H,21,26,27)
InChIKeyRFMGXZZUNNXXKK-UHFFFAOYSA-N
MW408.50 g/mol
LogP0.40
Rot. Bonds6

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

ethyl 4-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate (PubChem CID 73282233) has the molecular formula C19H32N6O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is ethyl 4-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
PubChem CID73282233
Molecular FormulaC19H32N6O4
Molecular Weight408.50 g/mol
Exact Mass408.25
IUPAC Nameethyl 4-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC2=NC3C(C(=O)NC(=O)N3C)N2CCC(C)C)CC1
InChIInChI=1S/C19H32N6O4/c1-5-29-19(28)24-10-8-23(9-11-24)12-14-20-16-15(25(14)7-6-13(2)3)17(26)21-18(27)22(16)4/h13,15-16H,5-12H2,1-4H3,(H,21,26,27)
InChIKeyRFMGXZZUNNXXKK-UHFFFAOYSA-N
XLogP0.40
TPSA97.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

ethyl 4-[[7-(3,3-dimethyl-2-oxobutyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 73281549
Ethyl 4-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73281550
Ethyl 2-[4-[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
CID 73281555
Ethyl 4-[[3-methyl-2,6-dioxo-7-(3-oxobutan-2-yl)-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73281664
Ethyl 4-[[3-methyl-2,6-dioxo-7-(2-oxopropyl)-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73282217
Ethyl 4-[[3-methyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73282226
Ethyl 4-[[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73282381
Ethyl 2-[4-(7-butyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73327363
Ethyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
CID 73327369
Ethyl 4-[(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]piperazine-1-carboxylate
CID 73328393
8-[(2,6-Dimethylmorpholin-4-yl)methyl]-3-methyl-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
CID 74480209
Ethyl 4-[(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)methyl]piperazine-1-carboxylate
CID 74686130

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate (CID 73282233) is ethyl 4-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC2=NC3C(C(=O)NC(=O)N3C)N2CCC(C)C)CC1.
What is the InChIKey of ethyl 4-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate?
The InChIKey is RFMGXZZUNNXXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O4/c1-5-29-19(28)24-10-8-23(9-11-24)12-14-20-16-15(25(14)7-6-13(2)3)17(26)21-18(27)22(16)4/h13,15-16H,5-12H2,1-4H3,(H,21,26,27).
What are the key properties of ethyl 4-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 73282233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).