8-(5-aminopentylamino)-1,3-dimethyl-7H-purine-2,6-dione

C12H20N6O2 — CID 107323631

IUPAC8-(5-aminopentylamino)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(NCCCCCN)nc2n(C)c1=O
InChIInChI=1S/C12H20N6O2/c1-17-9-8(10(19)18(2)12(17)20)15-11(16-9)14-7-5-3-4-6-13/h3-7,13H2,1-2H3,(H2,14,15,16)
InChIKeyJFMZUKCYNSOUMY-UHFFFAOYSA-N
MW280.33 g/mol
LogP-0.50
Rot. Bonds6

About 8-(5-aminopentylamino)-1,3-dimethyl-7H-purine-2,6-dione

8-(5-aminopentylamino)-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 107323631) has the molecular formula C12H20N6O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 8-(5-aminopentylamino)-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(5-aminopentylamino)-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID107323631
Molecular FormulaC12H20N6O2
Molecular Weight280.33 g/mol
Exact Mass280.16
IUPAC Name8-(5-aminopentylamino)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(NCCCCCN)nc2n(C)c1=O
InChIInChI=1S/C12H20N6O2/c1-17-9-8(10(19)18(2)12(17)20)15-11(16-9)14-7-5-3-4-6-13/h3-7,13H2,1-2H3,(H2,14,15,16)
InChIKeyJFMZUKCYNSOUMY-UHFFFAOYSA-N
XLogP-0.50
TPSA110.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-(2-ethoxyethylamino)-1,3-dimethyl-7H-purine-2,6-dione
CID 43591219
8-(2,2-dimethylpropylamino)-1,3-dimethyl-7H-purine-2,6-dione
CID 61167628
8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethyl-7H-purine-2,6-dione
CID 6928527
1,3-dimethyl-8-(pyridin-4-ylmethylamino)-7H-purine-2,6-dione
CID 30049858
8-[2-(dimethylamino)propylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 61043557
1,3-dimethyl-8-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-7H-purine-2,6-dione
CID 104973146
8-[2-(furan-2-yl)ethylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 61023544
1,3-dimethyl-8-(2-pyrrolidin-2-ylethylamino)-7H-purine-2,6-dione
CID 114794596
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]ethyl 4-fluorobenzoate
CID 4979738
1-ethyl-8-(2-hydroxyethylamino)-3-methyl-7H-purine-2,6-dione
CID 82465250
1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-7H-purine-2,6-dione
CID 61003885
8-[(2-chlorophenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 1493329

Frequently Asked Questions

What is the IUPAC name of 8-(5-aminopentylamino)-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-(5-aminopentylamino)-1,3-dimethyl-7H-purine-2,6-dione (CID 107323631) is 8-(5-aminopentylamino)-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(5-aminopentylamino)-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(5-aminopentylamino)-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(NCCCCCN)nc2n(C)c1=O.
What is the InChIKey of 8-(5-aminopentylamino)-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is JFMZUKCYNSOUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2/c1-17-9-8(10(19)18(2)12(17)20)15-11(16-9)14-7-5-3-4-6-13/h3-7,13H2,1-2H3,(H2,14,15,16).
What are the key properties of 8-(5-aminopentylamino)-1,3-dimethyl-7H-purine-2,6-dione?
8-(5-aminopentylamino)-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 280.33 g/mol, XLogP of -0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-aminopentylamino)-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 107323631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).