6-hexyl-4,7-dimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione

C19H27N5O2 — CID 16610290

IUPAC6-hexyl-4,7-dimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
SMILESC=C(C)Cn1c(=O)c2c(nc3n(CCCCCC)c(C)cn23)n(C)c1=O
InChIInChI=1S/C19H27N5O2/c1-6-7-8-9-10-22-14(4)12-23-15-16(20-18(22)23)21(5)19(26)24(17(15)25)11-13(2)3/h12H,2,6-11H2,1,3-5H3
InChIKeyMMXGEZWGNDBPDS-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.61
Rot. Bonds7

About 6-hexyl-4,7-dimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione

6-hexyl-4,7-dimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 16610290) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 6-hexyl-4,7-dimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-hexyl-4,7-dimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
PubChem CID16610290
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name6-hexyl-4,7-dimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
SMILESC=C(C)Cn1c(=O)c2c(nc3n(CCCCCC)c(C)cn23)n(C)c1=O
InChIInChI=1S/C19H27N5O2/c1-6-7-8-9-10-22-14(4)12-23-15-16(20-18(22)23)21(5)19(26)24(17(15)25)11-13(2)3/h12H,2,6-11H2,1,3-5H3
InChIKeyMMXGEZWGNDBPDS-UHFFFAOYSA-N
XLogP2.61
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4,7-dimethyl-2,6-bis(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 6485051
2-(6-butyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetamide
CID 16626865
6-hexyl-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16610172
2-(3-hydroxypropyl)-4,7-dimethyl-6-propylpurino[7,8-a]imidazole-1,3-dione
CID 6492188
6-ethyl-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3162624
6-(4-chlorophenyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 4887538
benzyl 2-[6-(3-hydroxypropyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 42536415
6-(2-hydroxyethyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 709796
6-butan-2-yl-2-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16805011
6-(2,5-dimethylphenyl)-4,7-dimethyl-2-pentylpurino[7,8-a]imidazole-1,3-dione
CID 7585725
2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 7520727
6-ethyl-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 3163147

Frequently Asked Questions

What is the IUPAC name of 6-hexyl-4,7-dimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-hexyl-4,7-dimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione (CID 16610290) is 6-hexyl-4,7-dimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-hexyl-4,7-dimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-hexyl-4,7-dimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione is C=C(C)Cn1c(=O)c2c(nc3n(CCCCCC)c(C)cn23)n(C)c1=O.
What is the InChIKey of 6-hexyl-4,7-dimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione?
The InChIKey is MMXGEZWGNDBPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-6-7-8-9-10-22-14(4)12-23-15-16(20-18(22)23)21(5)19(26)24(17(15)25)11-13(2)3/h12H,2,6-11H2,1,3-5H3.
What are the key properties of 6-hexyl-4,7-dimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione?
6-hexyl-4,7-dimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 357.46 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-4,7-dimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16610290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).