8-[hexyl(methyl)amino]-1,3,7-trimethylpurine-2,6-dione

C15H25N5O2 — CID 146403539

IUPAC8-[hexyl(methyl)amino]-1,3,7-trimethylpurine-2,6-dione
SMILESCCCCCCN(C)c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C15H25N5O2/c1-6-7-8-9-10-17(2)14-16-12-11(18(14)3)13(21)20(5)15(22)19(12)4/h6-10H2,1-5H3
InChIKeyLHXUVEQVVPJNPW-UHFFFAOYSA-N
MW307.40 g/mol
LogP0.99
Rot. Bonds6

About 8-[hexyl(methyl)amino]-1,3,7-trimethylpurine-2,6-dione

8-[hexyl(methyl)amino]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 146403539) has the molecular formula C15H25N5O2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 8-[hexyl(methyl)amino]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[hexyl(methyl)amino]-1,3,7-trimethylpurine-2,6-dione
PubChem CID146403539
Molecular FormulaC15H25N5O2
Molecular Weight307.40 g/mol
Exact Mass307.20
IUPAC Name8-[hexyl(methyl)amino]-1,3,7-trimethylpurine-2,6-dione
SMILESCCCCCCN(C)c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C15H25N5O2/c1-6-7-8-9-10-17(2)14-16-12-11(18(14)3)13(21)20(5)15(22)19(12)4/h6-10H2,1-5H3
InChIKeyLHXUVEQVVPJNPW-UHFFFAOYSA-N
XLogP0.99
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[hexyl(methyl)amino]-1,3-dimethylpurine-2,6-dione
CID 146403548
8-bromo-1,3-dimethyl-7-nonylpurine-2,6-dione
CID 82018549
8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 3137699
7-[2-(dibutylamino)ethyl]-1,3,8-trimethylpurine-2,6-dione;hydrochloride
CID 70578145
7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 2967939
8-butanoyl-1,3,7-trimethylpurine-2,6-dione
CID 15928600
1,3,7-trimethyl-8-propanoylpurine-2,6-dione
CID 15928599
8-[2-(diethylamino)ethylamino]-1,3,7-trimethylpurine-2,6-dione
CID 702626
N,1,3,7-tetramethyl-N-(2-methylnonan-4-yl)-2,6-dioxopurine-8-carboxamide
CID 153454333
8-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1,3,7-trimethylpurine-2,6-dione
CID 86278184
6-hexyl-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16610172
1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione
CID 3573251

Frequently Asked Questions

What is the IUPAC name of 8-[hexyl(methyl)amino]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[hexyl(methyl)amino]-1,3,7-trimethylpurine-2,6-dione (CID 146403539) is 8-[hexyl(methyl)amino]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[hexyl(methyl)amino]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[hexyl(methyl)amino]-1,3,7-trimethylpurine-2,6-dione is CCCCCCN(C)c1nc2c(c(=O)n(C)c(=O)n2C)n1C.
What is the InChIKey of 8-[hexyl(methyl)amino]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is LHXUVEQVVPJNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2/c1-6-7-8-9-10-17(2)14-16-12-11(18(14)3)13(21)20(5)15(22)19(12)4/h6-10H2,1-5H3.
What are the key properties of 8-[hexyl(methyl)amino]-1,3,7-trimethylpurine-2,6-dione?
8-[hexyl(methyl)amino]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 307.40 g/mol, XLogP of 0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[hexyl(methyl)amino]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 146403539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).