2-[5-(dimethylamino)hexyl]-4-methyl-5a,6,7,8-tetrahydro-5H-purino[7,8-a]imidazole-1,3-dione

C16H28N6O2 — CID 142165013

IUPAC2-[5-(dimethylamino)hexyl]-4-methyl-5a,6,7,8-tetrahydro-5H-purino[7,8-a]imidazole-1,3-dione
SMILESCC(CCCCn1c(=O)c2c(n(C)c1=O)NC1NCCN21)N(C)C
InChIInChI=1S/C16H28N6O2/c1-11(19(2)3)7-5-6-9-22-14(23)12-13(20(4)16(22)24)18-15-17-8-10-21(12)15/h11,15,17-18H,5-10H2,1-4H3
InChIKeyIKLMJLYVNWIJMJ-UHFFFAOYSA-N
MW336.44 g/mol
LogP-0.21
Rot. Bonds6

About 2-[5-(dimethylamino)hexyl]-4-methyl-5a,6,7,8-tetrahydro-5H-purino[7,8-a]imidazole-1,3-dione

2-[5-(dimethylamino)hexyl]-4-methyl-5a,6,7,8-tetrahydro-5H-purino[7,8-a]imidazole-1,3-dione (PubChem CID 142165013) has the molecular formula C16H28N6O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[5-(dimethylamino)hexyl]-4-methyl-5a,6,7,8-tetrahydro-5H-purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[5-(dimethylamino)hexyl]-4-methyl-5a,6,7,8-tetrahydro-5H-purino[7,8-a]imidazole-1,3-dione
PubChem CID142165013
Molecular FormulaC16H28N6O2
Molecular Weight336.44 g/mol
Exact Mass336.23
IUPAC Name2-[5-(dimethylamino)hexyl]-4-methyl-5a,6,7,8-tetrahydro-5H-purino[7,8-a]imidazole-1,3-dione
SMILESCC(CCCCn1c(=O)c2c(n(C)c1=O)NC1NCCN21)N(C)C
InChIInChI=1S/C16H28N6O2/c1-11(19(2)3)7-5-6-9-22-14(23)12-13(20(4)16(22)24)18-15-17-8-10-21(12)15/h11,15,17-18H,5-10H2,1-4H3
InChIKeyIKLMJLYVNWIJMJ-UHFFFAOYSA-N
XLogP-0.21
TPSA74.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[5-(dimethylamino)hexyl]-4-methyl-5a,6,7,8-tetrahydro-5H-purino[7,8-a]imidazole-1,3-dione with MolForge

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Related Compounds

9-Dodecyl-3,7-dihydropurine-2,6,8-trione
CID 9997158
3-Dodecyl-1-methyl-7,9-dihydropurine-2,6,8-trione
CID 10020791
6-Amino-1-Butyl-5-(Cyclopentylamino)pyrimidine-2,4(1h,3h)-Dione
CID 2363705
9-Hexadecyl-3,7-dihydropurine-2,6,8-trione
CID 10318378
1-dodecyl-7,9-dihydro-3H-purine-2,6,8-trione
CID 9997157
7-Dodecyl-3,9-dihydropurine-2,6,8-trione
CID 9997159
3-Dodecyl-7,9-dihydropurine-2,6,8-trione
CID 10449681
3-Hexyl-7,9-dihydropurine-2,6,8-trione
CID 10399945
9-(8-azabicyclo[3.2.1]octan-3-yl)-N,N-diethyl-7-fluoro-2,6-dioxo-8H-purine-3-carboxamide
CID 142689796
1-(6-Amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-butyl-3-cyclohexylurea
CID 9508994
1-(6-Amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-cyclohexyl-1-ethylurea
CID 9516657
3,7-dimethyl-1-pentyl-9H-purine-2,6,8-trione
CID 10801705

Frequently Asked Questions

What is the IUPAC name of 2-[5-(dimethylamino)hexyl]-4-methyl-5a,6,7,8-tetrahydro-5H-purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-[5-(dimethylamino)hexyl]-4-methyl-5a,6,7,8-tetrahydro-5H-purino[7,8-a]imidazole-1,3-dione (CID 142165013) is 2-[5-(dimethylamino)hexyl]-4-methyl-5a,6,7,8-tetrahydro-5H-purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-[5-(dimethylamino)hexyl]-4-methyl-5a,6,7,8-tetrahydro-5H-purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-[5-(dimethylamino)hexyl]-4-methyl-5a,6,7,8-tetrahydro-5H-purino[7,8-a]imidazole-1,3-dione is CC(CCCCn1c(=O)c2c(n(C)c1=O)NC1NCCN21)N(C)C.
What is the InChIKey of 2-[5-(dimethylamino)hexyl]-4-methyl-5a,6,7,8-tetrahydro-5H-purino[7,8-a]imidazole-1,3-dione?
The InChIKey is IKLMJLYVNWIJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O2/c1-11(19(2)3)7-5-6-9-22-14(23)12-13(20(4)16(22)24)18-15-17-8-10-21(12)15/h11,15,17-18H,5-10H2,1-4H3.
What are the key properties of 2-[5-(dimethylamino)hexyl]-4-methyl-5a,6,7,8-tetrahydro-5H-purino[7,8-a]imidazole-1,3-dione?
2-[5-(dimethylamino)hexyl]-4-methyl-5a,6,7,8-tetrahydro-5H-purino[7,8-a]imidazole-1,3-dione has a molecular weight of 336.44 g/mol, XLogP of -0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(dimethylamino)hexyl]-4-methyl-5a,6,7,8-tetrahydro-5H-purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 142165013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).