6-(2-ethoxyphenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

C19H22N5O3+ — CID 78413672

IUPAC6-(2-ethoxyphenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCCOc1ccccc1-n1c(C)c(C)[n+]2c1N=C1C2C(=O)N(C)C(=O)N1C
InChIInChI=1S/C19H22N5O3/c1-6-27-14-10-8-7-9-13(14)23-11(2)12(3)24-15-16(20-18(23)24)21(4)19(26)22(5)17(15)25/h7-10,15H,6H2,1-5H3/q+1
InChIKeyXMGCUYIBAUDNAC-UHFFFAOYSA-N
MW368.42 g/mol
LogP1.89
Rot. Bonds3

About 6-(2-ethoxyphenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

6-(2-ethoxyphenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (PubChem CID 78413672) has the molecular formula C19H22N5O3+ and a molecular weight of 368.42 g/mol. Its IUPAC name is 6-(2-ethoxyphenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.

Molecular Properties

Compound Name6-(2-ethoxyphenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
PubChem CID78413672
Molecular FormulaC19H22N5O3+
Molecular Weight368.42 g/mol
Exact Mass368.17
IUPAC Name6-(2-ethoxyphenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCCOc1ccccc1-n1c(C)c(C)[n+]2c1N=C1C2C(=O)N(C)C(=O)N1C
InChIInChI=1S/C19H22N5O3/c1-6-27-14-10-8-7-9-13(14)23-11(2)12(3)24-15-16(20-18(23)24)21(4)19(26)22(5)17(15)25/h7-10,15H,6H2,1-5H3/q+1
InChIKeyXMGCUYIBAUDNAC-UHFFFAOYSA-N
XLogP1.89
TPSA71.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2-ethoxyphenyl)-4,7-dimethyl-2-(2-methylpropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78461475
6-(2-ethylphenyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328343
6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78415211
6-(2-ethoxyphenyl)-2-ethyl-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78415745
2-[6-(3-methoxyphenyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetamide
CID 73280896
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-butyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 85441007
7-benzyl-8-(3-ethoxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78304901
6-[(4-fluorophenyl)methyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78305622
(3aR,7aR)-2-(2-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 821551
6-cyclopentyl-4,7,8-trimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78411556
2-[[7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]amino]acetic acid
CID 74526063

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxyphenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The IUPAC name of 6-(2-ethoxyphenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (CID 78413672) is 6-(2-ethoxyphenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.
What is the SMILES notation for 6-(2-ethoxyphenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The canonical SMILES for 6-(2-ethoxyphenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is CCOc1ccccc1-n1c(C)c(C)[n+]2c1N=C1C2C(=O)N(C)C(=O)N1C.
What is the InChIKey of 6-(2-ethoxyphenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The InChIKey is XMGCUYIBAUDNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N5O3/c1-6-27-14-10-8-7-9-13(14)23-11(2)12(3)24-15-16(20-18(23)24)21(4)19(26)22(5)17(15)25/h7-10,15H,6H2,1-5H3/q+1.
What are the key properties of 6-(2-ethoxyphenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
6-(2-ethoxyphenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione has a molecular weight of 368.42 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxyphenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is sourced from PubChem (CID 78413672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).