methyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate

C19H32N6O4 — CID 73284492

IUPACmethyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
SMILESCCCCCCN1C(N2CCN(CC(=O)OC)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C19H32N6O4/c1-4-5-6-7-8-25-15-16(22(2)19(28)21-17(15)27)20-18(25)24-11-9-23(10-12-24)13-14(26)29-3/h15-16H,4-13H2,1-3H3,(H,21,27,28)
InChIKeyQYEPWBJAXLFZAR-UHFFFAOYSA-N
MW408.50 g/mol
LogP-0.09
Rot. Bonds7

About methyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate

methyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate (PubChem CID 73284492) has the molecular formula C19H32N6O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is methyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
PubChem CID73284492
Molecular FormulaC19H32N6O4
Molecular Weight408.50 g/mol
Exact Mass408.25
IUPAC Namemethyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
SMILESCCCCCCN1C(N2CCN(CC(=O)OC)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C19H32N6O4/c1-4-5-6-7-8-25-15-16(22(2)19(28)21-17(15)27)20-18(25)24-11-9-23(10-12-24)13-14(26)29-3/h15-16H,4-13H2,1-3H3,(H,21,27,28)
InChIKeyQYEPWBJAXLFZAR-UHFFFAOYSA-N
XLogP-0.09
TPSA97.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate 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

methyl (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate
CID 118471983
methyl 2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate
CID 118471984
N,N-diethyl-5-methoxy-2,6-dioxo-9-piperidin-4-yl-4H-purine-3-carboxamide
CID 142690130
Methyl 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate
CID 45053491
7-Dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 45053494
Methyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-yl-4,5-dihydropurin-7-yl)acetate
CID 45053495
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 53237797
3-(3-Methyl-2,6-dioxo-8-piperidin-1-yl-4,5-dihydropurin-7-yl)propanoic acid
CID 73257365
Methyl 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73281500
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
2-[4-(7-Hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetamide
CID 73282258

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate (CID 73284492) is methyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate is CCCCCCN1C(N2CCN(CC(=O)OC)CC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of methyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate?
The InChIKey is QYEPWBJAXLFZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O4/c1-4-5-6-7-8-25-15-16(22(2)19(28)21-17(15)27)20-18(25)24-11-9-23(10-12-24)13-14(26)29-3/h15-16H,4-13H2,1-3H3,(H,21,27,28).
What are the key properties of methyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate?
methyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate has a molecular weight of 408.50 g/mol, XLogP of -0.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate is sourced from PubChem (CID 73284492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).