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

C15H26N6O2 — CID 78302977

IUPAC3-methyl-7-pentyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
SMILESCCCCCN1C(N2CCNCC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C15H26N6O2/c1-3-4-5-8-21-11-12(19(2)15(23)18-13(11)22)17-14(21)20-9-6-16-7-10-20/h11-12,16H,3-10H2,1-2H3,(H,18,22,23)
InChIKeyLXAVXVVGEWLMKT-UHFFFAOYSA-N
MW322.41 g/mol
LogP-0.37
Rot. Bonds4

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

3-methyl-7-pentyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione (PubChem CID 78302977) has the molecular formula C15H26N6O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-methyl-7-pentyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-pentyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
PubChem CID78302977
Molecular FormulaC15H26N6O2
Molecular Weight322.41 g/mol
Exact Mass322.21
IUPAC Name3-methyl-7-pentyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
SMILESCCCCCN1C(N2CCNCC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C15H26N6O2/c1-3-4-5-8-21-11-12(19(2)15(23)18-13(11)22)17-14(21)20-9-6-16-7-10-20/h11-12,16H,3-10H2,1-2H3,(H,18,22,23)
InChIKeyLXAVXVVGEWLMKT-UHFFFAOYSA-N
XLogP-0.37
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 45053494
3-methyl-7-octyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78303083
3-methyl-8-morpholin-4-yl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78302969
8-(4-ethylpiperazin-1-yl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78379500
7-hexadecyl-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione
CID 78303401
7-(2-methoxyethyl)-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 78303873
2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetamide
CID 73282258
7-butyl-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73327360
8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 73329021
8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 73329024
8-(dimethylamino)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78303009
8-ethylsulfanyl-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78302970

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-pentyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-7-pentyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione (CID 78302977) is 3-methyl-7-pentyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-pentyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-7-pentyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione is CCCCCN1C(N2CCNCC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 3-methyl-7-pentyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione?
The InChIKey is LXAVXVVGEWLMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6O2/c1-3-4-5-8-21-11-12(19(2)15(23)18-13(11)22)17-14(21)20-9-6-16-7-10-20/h11-12,16H,3-10H2,1-2H3,(H,18,22,23).
What are the key properties of 3-methyl-7-pentyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione?
3-methyl-7-pentyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione has a molecular weight of 322.41 g/mol, XLogP of -0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-pentyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78302977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).