4,7,8-trimethyl-2-[(2-methylphenyl)methyl]-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

C21H26N5O2+ — CID 78413714

IUPAC4,7,8-trimethyl-2-[(2-methylphenyl)methyl]-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCc1ccccc1CN1C(=O)C2C(=Nc3n(C(C)C)c(C)c(C)[n+]32)N(C)C1=O
InChIInChI=1S/C21H26N5O2/c1-12(2)25-14(4)15(5)26-17-18(22-20(25)26)23(6)21(28)24(19(17)27)11-16-10-8-7-9-13(16)3/h7-10,12,17H,11H2,1-6H3/q+1
InChIKeyQMBZVBKWLIOTKX-UHFFFAOYSA-N
MW380.47 g/mol
LogP2.96
Rot. Bonds3

About 4,7,8-trimethyl-2-[(2-methylphenyl)methyl]-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

4,7,8-trimethyl-2-[(2-methylphenyl)methyl]-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (PubChem CID 78413714) has the molecular formula C21H26N5O2+ and a molecular weight of 380.47 g/mol. Its IUPAC name is 4,7,8-trimethyl-2-[(2-methylphenyl)methyl]-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.

Molecular Properties

Compound Name4,7,8-trimethyl-2-[(2-methylphenyl)methyl]-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
PubChem CID78413714
Molecular FormulaC21H26N5O2+
Molecular Weight380.47 g/mol
Exact Mass380.21
IUPAC Name4,7,8-trimethyl-2-[(2-methylphenyl)methyl]-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCc1ccccc1CN1C(=O)C2C(=Nc3n(C(C)C)c(C)c(C)[n+]32)N(C)C1=O
InChIInChI=1S/C21H26N5O2/c1-12(2)25-14(4)15(5)26-17-18(22-20(25)26)23(6)21(28)24(19(17)27)11-16-10-8-7-9-13(16)3/h7-10,12,17H,11H2,1-6H3/q+1
InChIKeyQMBZVBKWLIOTKX-UHFFFAOYSA-N
XLogP2.96
TPSA61.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78413630
2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetamide
CID 73280361
6-butan-2-yl-2-(3,3-dimethyl-2-oxobutyl)-4,7,8-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73280104
6-cyclopentyl-4,7,8-trimethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78508197
7-benzyl-3,9-dimethyl-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73280144
2,4,7,8-tetramethyl-6-[(2-methylphenyl)methyl]-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78413752
1-[(2-chlorophenyl)methyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 78206693
6-(4-bromophenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73280915
6-[2-(dimethylamino)ethyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281252
2-[6-(3-methoxyphenyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetamide
CID 73280896
8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 74580070
4-methyl-2-[(2-methylphenyl)methyl]-6-phenyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78331358

Frequently Asked Questions

What is the IUPAC name of 4,7,8-trimethyl-2-[(2-methylphenyl)methyl]-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The IUPAC name of 4,7,8-trimethyl-2-[(2-methylphenyl)methyl]-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (CID 78413714) is 4,7,8-trimethyl-2-[(2-methylphenyl)methyl]-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.
What is the SMILES notation for 4,7,8-trimethyl-2-[(2-methylphenyl)methyl]-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The canonical SMILES for 4,7,8-trimethyl-2-[(2-methylphenyl)methyl]-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is Cc1ccccc1CN1C(=O)C2C(=Nc3n(C(C)C)c(C)c(C)[n+]32)N(C)C1=O.
What is the InChIKey of 4,7,8-trimethyl-2-[(2-methylphenyl)methyl]-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The InChIKey is QMBZVBKWLIOTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N5O2/c1-12(2)25-14(4)15(5)26-17-18(22-20(25)26)23(6)21(28)24(19(17)27)11-16-10-8-7-9-13(16)3/h7-10,12,17H,11H2,1-6H3/q+1.
What are the key properties of 4,7,8-trimethyl-2-[(2-methylphenyl)methyl]-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
4,7,8-trimethyl-2-[(2-methylphenyl)methyl]-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione has a molecular weight of 380.47 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,8-trimethyl-2-[(2-methylphenyl)methyl]-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is sourced from PubChem (CID 78413714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).