6-(furan-2-ylmethyl)-4-methyl-2-[(3-methylphenyl)methyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione

C21H22N5O3+ — CID 78313595

IUPAC6-(furan-2-ylmethyl)-4-methyl-2-[(3-methylphenyl)methyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione
SMILESCc1cccc(CN2C(=O)C3C(=NC4=[N+](Cc5ccco5)CCN43)N(C)C2=O)c1
InChIInChI=1S/C21H22N5O3/c1-14-5-3-6-15(11-14)12-26-19(27)17-18(23(2)21(26)28)22-20-24(8-9-25(17)20)13-16-7-4-10-29-16/h3-7,10-11,17H,8-9,12-13H2,1-2H3/q+1
InChIKeyIHFGYMXFPFGAHC-UHFFFAOYSA-N
MW392.44 g/mol
LogP1.65
Rot. Bonds4

About 6-(furan-2-ylmethyl)-4-methyl-2-[(3-methylphenyl)methyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione

6-(furan-2-ylmethyl)-4-methyl-2-[(3-methylphenyl)methyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione (PubChem CID 78313595) has the molecular formula C21H22N5O3+ and a molecular weight of 392.44 g/mol. Its IUPAC name is 6-(furan-2-ylmethyl)-4-methyl-2-[(3-methylphenyl)methyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione.

Molecular Properties

Compound Name6-(furan-2-ylmethyl)-4-methyl-2-[(3-methylphenyl)methyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione
PubChem CID78313595
Molecular FormulaC21H22N5O3+
Molecular Weight392.44 g/mol
Exact Mass392.17
IUPAC Name6-(furan-2-ylmethyl)-4-methyl-2-[(3-methylphenyl)methyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione
SMILESCc1cccc(CN2C(=O)C3C(=NC4=[N+](Cc5ccco5)CCN43)N(C)C2=O)c1
InChIInChI=1S/C21H22N5O3/c1-14-5-3-6-15(11-14)12-26-19(27)17-18(23(2)21(26)28)22-20-24(8-9-25(17)20)13-16-7-4-10-29-16/h3-7,10-11,17H,8-9,12-13H2,1-2H3/q+1
InChIKeyIHFGYMXFPFGAHC-UHFFFAOYSA-N
XLogP1.65
TPSA72.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-(furan-2-ylmethyl)-4-methyl-2-[(3-methylphenyl)methyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione with MolForge

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Related Compounds

2-butyl-6-(furan-2-ylmethyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73225779
6-(furan-2-ylmethyl)-4-methyl-2-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 74802414
3-butyl-9-(furan-2-ylmethyl)-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione
CID 167999638
4,7-dimethyl-2-[(3-methylphenyl)methyl]-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
CID 73328479
6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78369179
(3aS,7aS)-2-[(3-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98346033
3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-sulfanylidene-5H-purine-2,6-dione
CID 74526090
7-benzyl-1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-5H-purin-7-ium-2,6-dione
CID 78212612
6-(2,3-dimethylphenyl)-4-methyl-2-[(3-methylphenyl)methyl]-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 73328822
3,9-bis[(E)-but-2-enyl]-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-9-ium-2,4-dione
CID 167999732
(2S)-3-(furan-2-ylmethyl)-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one
CID 99964513
9-(furan-2-ylmethyl)-1-methyl-3-[(3-methylphenyl)methyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4209050

Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-ylmethyl)-4-methyl-2-[(3-methylphenyl)methyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione?
The IUPAC name of 6-(furan-2-ylmethyl)-4-methyl-2-[(3-methylphenyl)methyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione (CID 78313595) is 6-(furan-2-ylmethyl)-4-methyl-2-[(3-methylphenyl)methyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione.
What is the SMILES notation for 6-(furan-2-ylmethyl)-4-methyl-2-[(3-methylphenyl)methyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione?
The canonical SMILES for 6-(furan-2-ylmethyl)-4-methyl-2-[(3-methylphenyl)methyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione is Cc1cccc(CN2C(=O)C3C(=NC4=[N+](Cc5ccco5)CCN43)N(C)C2=O)c1.
What is the InChIKey of 6-(furan-2-ylmethyl)-4-methyl-2-[(3-methylphenyl)methyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione?
The InChIKey is IHFGYMXFPFGAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N5O3/c1-14-5-3-6-15(11-14)12-26-19(27)17-18(23(2)21(26)28)22-20-24(8-9-25(17)20)13-16-7-4-10-29-16/h3-7,10-11,17H,8-9,12-13H2,1-2H3/q+1.
What are the key properties of 6-(furan-2-ylmethyl)-4-methyl-2-[(3-methylphenyl)methyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione?
6-(furan-2-ylmethyl)-4-methyl-2-[(3-methylphenyl)methyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione has a molecular weight of 392.44 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-ylmethyl)-4-methyl-2-[(3-methylphenyl)methyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione is sourced from PubChem (CID 78313595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).