7-hexyl-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione

C16H28N6O2 — CID 74813963

IUPAC7-hexyl-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
SMILESCCCCCCN1C(N2CCNCC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C16H28N6O2/c1-3-4-5-6-9-22-12-13(20(2)16(24)19-14(12)23)18-15(22)21-10-7-17-8-11-21/h12-13,17H,3-11H2,1-2H3,(H,19,23,24)
InChIKeyNTPPYPRFMXRDLH-UHFFFAOYSA-N
MW336.44 g/mol
LogP0.02
Rot. Bonds5

About 7-hexyl-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione

7-hexyl-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione (PubChem CID 74813963) has the molecular formula C16H28N6O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 7-hexyl-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-hexyl-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
PubChem CID74813963
Molecular FormulaC16H28N6O2
Molecular Weight336.44 g/mol
Exact Mass336.23
IUPAC Name7-hexyl-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
SMILESCCCCCCN1C(N2CCNCC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C16H28N6O2/c1-3-4-5-6-9-22-12-13(20(2)16(24)19-14(12)23)18-15(22)21-10-7-17-8-11-21/h12-13,17H,3-11H2,1-2H3,(H,19,23,24)
InChIKeyNTPPYPRFMXRDLH-UHFFFAOYSA-N
XLogP0.02
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-hexyl-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
1-methyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 526707
(3S)-3-amino-N-[(2Z)-2-carbamoylimino-1-methyl-4-oxo-1,3-diazinan-5-yl]-6-(diaminomethylideneamino)-N-methylhexanamide
CID 135542700
1-(5-Aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 138963613
8-[4-(2,2-Difluoroethyl)piperazin-1-yl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 133569139
(3S)-3-amino-N-(2-carbamoylimino-1-methyl-4-oxo-1,3-diazinan-5-yl)-6-(diaminomethylideneamino)-N-methylhexanamide
CID 136828275
1,3,9-trimethyl-6,7,8,9,10,11a-hexahydro-4aH-purino[7,8-a][1,3]diazepine-2,4-dione
CID 357305
3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 45272369
(3S)-N-[2-(carbamoylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-5-yl]-6-(diaminomethylideneamino)-N-methyl-3-(3-piperazin-1-ylpropanoylamino)hexanamide
CID 52919539
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(2-methylbutyl)acetamide
CID 54760769
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-methylacetamide
CID 59121523
1,3-Dimethyl-7-[3-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)-2-oxopropyl]-4,5-dihydropurine-2,6-dione
CID 68047887

Frequently Asked Questions

What is the IUPAC name of 7-hexyl-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-hexyl-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione (CID 74813963) is 7-hexyl-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-hexyl-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-hexyl-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione is CCCCCCN1C(N2CCNCC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 7-hexyl-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione?
The InChIKey is NTPPYPRFMXRDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O2/c1-3-4-5-6-9-22-12-13(20(2)16(24)19-14(12)23)18-15(22)21-10-7-17-8-11-21/h12-13,17H,3-11H2,1-2H3,(H,19,23,24).
What are the key properties of 7-hexyl-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione?
7-hexyl-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione has a molecular weight of 336.44 g/mol, XLogP of 0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexyl-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 74813963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).