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

C19H19N5O2 — CID 16615195

IUPAC6-benzyl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
SMILESC=CCn1c(=O)c2c(nc3n(Cc4ccccc4)c(C)cn23)n(C)c1=O
InChIInChI=1S/C19H19N5O2/c1-4-10-22-17(25)15-16(21(3)19(22)26)20-18-23(13(2)11-24(15)18)12-14-8-6-5-7-9-14/h4-9,11H,1,10,12H2,2-3H3
InChIKeyZZLGGTAVNQRQNF-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.69
Rot. Bonds4

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

6-benzyl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16615195) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 6-benzyl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-benzyl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16615195
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name6-benzyl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
SMILESC=CCn1c(=O)c2c(nc3n(Cc4ccccc4)c(C)cn23)n(C)c1=O
InChIInChI=1S/C19H19N5O2/c1-4-10-22-17(25)15-16(21(3)19(22)26)20-18-23(13(2)11-24(15)18)12-14-8-6-5-7-9-14/h4-9,11H,1,10,12H2,2-3H3
InChIKeyZZLGGTAVNQRQNF-UHFFFAOYSA-N
XLogP1.69
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.69
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

2-benzyl-6-(2-chloroethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16610251
2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 7520727
6-(3-chlorophenyl)-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16613902
6-(2-chloroethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione
CID 16812037
6-(2-methoxyphenyl)-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16797997
2-benzyl-6-[(2S)-butan-2-yl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 40815482
6-ethyl-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16810087
2-benzyl-6-(3-imidazol-1-ylpropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16615445
6-butan-2-yl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16616144
6-(4-ethylphenyl)-4-methyl-7-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 82018385
6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione
CID 4899896
4,6,7-trimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16614248

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-benzyl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione (CID 16615195) is 6-benzyl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-benzyl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-benzyl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione is C=CCn1c(=O)c2c(nc3n(Cc4ccccc4)c(C)cn23)n(C)c1=O.
What is the InChIKey of 6-benzyl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is ZZLGGTAVNQRQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-4-10-22-17(25)15-16(21(3)19(22)26)20-18-23(13(2)11-24(15)18)12-14-8-6-5-7-9-14/h4-9,11H,1,10,12H2,2-3H3.
What are the key properties of 6-benzyl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
6-benzyl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 349.39 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16615195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).