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

C19H32N6O4 — CID 74686130

IUPACethyl 4-[(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)methyl]piperazine-1-carboxylate
SMILESCCCCCN1C(CN2CCN(C(=O)OCC)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C19H32N6O4/c1-4-6-7-8-25-14(20-16-15(25)17(26)21-18(27)22(16)3)13-23-9-11-24(12-10-23)19(28)29-5-2/h15-16H,4-13H2,1-3H3,(H,21,26,27)
InChIKeyKIVNYLNYADNYDG-UHFFFAOYSA-N
MW408.50 g/mol
LogP0.54
Rot. Bonds7

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

ethyl 4-[(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)methyl]piperazine-1-carboxylate (PubChem CID 74686130) has the molecular formula C19H32N6O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is ethyl 4-[(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)methyl]piperazine-1-carboxylate
PubChem CID74686130
Molecular FormulaC19H32N6O4
Molecular Weight408.50 g/mol
Exact Mass408.25
IUPAC Nameethyl 4-[(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)methyl]piperazine-1-carboxylate
SMILESCCCCCN1C(CN2CCN(C(=O)OCC)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C19H32N6O4/c1-4-6-7-8-25-14(20-16-15(25)17(26)21-18(27)22(16)3)13-23-9-11-24(12-10-23)19(28)29-5-2/h15-16H,4-13H2,1-3H3,(H,21,26,27)
InChIKeyKIVNYLNYADNYDG-UHFFFAOYSA-N
XLogP0.54
TPSA97.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)pentyl]carbamate
CID 134849543
Ethyl 4-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73281550
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-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73282233
2-[4-(7-Hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetamide
CID 73282258
2-[3-Methyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide
CID 73282370
Ethyl 4-[[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73282381
Methyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73284492
Methyl 2-[4-(7-butyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73327362
Ethyl 2-[4-(7-butyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73327363

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)methyl]piperazine-1-carboxylate (CID 74686130) is ethyl 4-[(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)methyl]piperazine-1-carboxylate is CCCCCN1C(CN2CCN(C(=O)OCC)CC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of ethyl 4-[(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)methyl]piperazine-1-carboxylate?
The InChIKey is KIVNYLNYADNYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O4/c1-4-6-7-8-25-14(20-16-15(25)17(26)21-18(27)22(16)3)13-23-9-11-24(12-10-23)19(28)29-5-2/h15-16H,4-13H2,1-3H3,(H,21,26,27).
What are the key properties of ethyl 4-[(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)methyl]piperazine-1-carboxylate?
ethyl 4-[(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)methyl]piperazine-1-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 0.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 74686130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).