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

C16H21N5O2 — CID 3163147

IUPAC6-ethyl-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
SMILESC=C(C)Cn1c(=O)c2c(nc3n(CC)c(C)c(C)n23)n(C)c1=O
InChIInChI=1S/C16H21N5O2/c1-7-19-10(4)11(5)21-12-13(17-15(19)21)18(6)16(23)20(14(12)22)8-9(2)3/h2,7-8H2,1,3-6H3
InChIKeyFPXXOIKGFJWXRP-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.36
Rot. Bonds3

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

6-ethyl-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 3163147) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 6-ethyl-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-ethyl-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
PubChem CID3163147
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name6-ethyl-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
SMILESC=C(C)Cn1c(=O)c2c(nc3n(CC)c(C)c(C)n23)n(C)c1=O
InChIInChI=1S/C16H21N5O2/c1-7-19-10(4)11(5)21-12-13(17-15(19)21)18(6)16(23)20(14(12)22)8-9(2)3/h2,7-8H2,1,3-6H3
InChIKeyFPXXOIKGFJWXRP-UHFFFAOYSA-N
XLogP1.36
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4,7,8-trimethyl-2,6-bis(prop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 3163114
6-ethyl-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione
CID 6484618
6-ethyl-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 3163158
6-ethyl-4,7,8-trimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 3163148
4,7-dimethyl-2,6-bis(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 6485051
6-butyl-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 7520700
6-[(2R)-butan-2-yl]-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione
CID 40789293
2-(2-ethoxyethyl)-4,7,8-trimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 3163122
4,7,8-trimethyl-2,6-bis(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione
CID 7214203
4,7,8-trimethyl-6-(2-methylpropyl)-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 16811953
6-(2-hydroxyethyl)-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 4912465
ethyl 2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate
CID 6485010

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-ethyl-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione (CID 3163147) is 6-ethyl-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-ethyl-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-ethyl-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione is C=C(C)Cn1c(=O)c2c(nc3n(CC)c(C)c(C)n23)n(C)c1=O.
What is the InChIKey of 6-ethyl-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione?
The InChIKey is FPXXOIKGFJWXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-7-19-10(4)11(5)21-12-13(17-15(19)21)18(6)16(23)20(14(12)22)8-9(2)3/h2,7-8H2,1,3-6H3.
What are the key properties of 6-ethyl-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione?
6-ethyl-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 315.38 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 3163147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).