4,7,8-trimethyl-6-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione

C19H19N5O2 — CID 16613910

IUPAC4,7,8-trimethyl-6-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
SMILESC=CCn1c(=O)c2c(nc3n(-c4ccccc4)c(C)c(C)n23)n(C)c1=O
InChIInChI=1S/C19H19N5O2/c1-5-11-22-17(25)15-16(21(4)19(22)26)20-18-23(12(2)13(3)24(15)18)14-9-7-6-8-10-14/h5-10H,1,11H2,2-4H3
InChIKeyOCYLVSMHJQJDTG-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.94
Rot. Bonds3

About 4,7,8-trimethyl-6-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione

4,7,8-trimethyl-6-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16613910) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4,7,8-trimethyl-6-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name4,7,8-trimethyl-6-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16613910
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name4,7,8-trimethyl-6-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
SMILESC=CCn1c(=O)c2c(nc3n(-c4ccccc4)c(C)c(C)n23)n(C)c1=O
InChIInChI=1S/C19H19N5O2/c1-5-11-22-17(25)15-16(21(4)19(22)26)20-18-23(12(2)13(3)24(15)18)14-9-7-6-8-10-14/h5-10H,1,11H2,2-4H3
InChIKeyOCYLVSMHJQJDTG-UHFFFAOYSA-N
XLogP1.94
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.94
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-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16798013
4,7,8-trimethyl-2,6-bis(prop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 3163114
2-[(Z)-but-2-enyl]-6-(4-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 97353704
4,7,8-trimethyl-2-(naphthalen-1-ylmethyl)-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 6492676
4,7,8-trimethyl-6-(4-methylphenyl)-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione
CID 16623711
2-benzyl-4,7,8-trimethyl-6-propylpurino[7,8-a]imidazole-1,3-dione
CID 6492681
2-ethyl-6-(2-ethylphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16615744
6-(4-fluorophenyl)-4,7,8-trimethyl-2-(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione
CID 16623578
2-(2-ethoxyethyl)-4,7,8-trimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 3163122
6-benzyl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16615195
4,7,8-trimethyl-6-(2-methylpropyl)-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione
CID 16626487
6-(4-ethylphenyl)-4-methyl-7-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 82018385

Frequently Asked Questions

What is the IUPAC name of 4,7,8-trimethyl-6-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 4,7,8-trimethyl-6-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione (CID 16613910) is 4,7,8-trimethyl-6-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 4,7,8-trimethyl-6-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 4,7,8-trimethyl-6-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione is C=CCn1c(=O)c2c(nc3n(-c4ccccc4)c(C)c(C)n23)n(C)c1=O.
What is the InChIKey of 4,7,8-trimethyl-6-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is OCYLVSMHJQJDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-5-11-22-17(25)15-16(21(4)19(22)26)20-18-23(12(2)13(3)24(15)18)14-9-7-6-8-10-14/h5-10H,1,11H2,2-4H3.
What are the key properties of 4,7,8-trimethyl-6-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
4,7,8-trimethyl-6-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 349.39 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,8-trimethyl-6-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16613910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).