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

C19H23N6O2+ — CID 73394723

IUPAC2,4,7-trimethyl-6-[2-(4-methylanilino)ethyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCc1ccc(NCCn2c(C)c[n+]3c2N=C2C3C(=O)N(C)C(=O)N2C)cc1
InChIInChI=1S/C19H23N6O2/c1-12-5-7-14(8-6-12)20-9-10-24-13(2)11-25-15-16(21-18(24)25)22(3)19(27)23(4)17(15)26/h5-8,11,15,20H,9-10H2,1-4H3/q+1
InChIKeyIFVNEJSHDBMDSJ-UHFFFAOYSA-N
MW367.43 g/mol
LogP1.61
Rot. Bonds4

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

2,4,7-trimethyl-6-[2-(4-methylanilino)ethyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (PubChem CID 73394723) has the molecular formula C19H23N6O2+ and a molecular weight of 367.43 g/mol. Its IUPAC name is 2,4,7-trimethyl-6-[2-(4-methylanilino)ethyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.

Molecular Properties

Compound Name2,4,7-trimethyl-6-[2-(4-methylanilino)ethyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
PubChem CID73394723
Molecular FormulaC19H23N6O2+
Molecular Weight367.43 g/mol
Exact Mass367.19
IUPAC Name2,4,7-trimethyl-6-[2-(4-methylanilino)ethyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCc1ccc(NCCn2c(C)c[n+]3c2N=C2C3C(=O)N(C)C(=O)N2C)cc1
InChIInChI=1S/C19H23N6O2/c1-12-5-7-14(8-6-12)20-9-10-24-13(2)11-25-15-16(21-18(24)25)22(3)19(27)23(4)17(15)26/h5-8,11,15,20H,9-10H2,1-4H3/q+1
InChIKeyIFVNEJSHDBMDSJ-UHFFFAOYSA-N
XLogP1.61
TPSA73.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.61
H-Bond Donors ≤ 51
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-(2-methoxy-5-methylanilino)ethyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73394597
6-[(4-fluorophenyl)methyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78305622
2,6-bis(2-methoxyethyl)-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328374
7-tert-butyl-6-(2-hydroxyethyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73448619
2-butyl-6-ethyl-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73281012
6-(3-fluorophenyl)-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78488243
methyl 3-(4,7-dimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
CID 73326742
4,7-dimethyl-2-[(4-methylphenyl)methyl]-6-(oxolan-2-ylmethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 74690219
methyl 2-[6-(3-methoxypropyl)-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetate
CID 73328385
6-(3,5-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328806
6-(2-hydroxyethyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328672
6-(2-methoxyethyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78305242

Frequently Asked Questions

What is the IUPAC name of 2,4,7-trimethyl-6-[2-(4-methylanilino)ethyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The IUPAC name of 2,4,7-trimethyl-6-[2-(4-methylanilino)ethyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (CID 73394723) is 2,4,7-trimethyl-6-[2-(4-methylanilino)ethyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.
What is the SMILES notation for 2,4,7-trimethyl-6-[2-(4-methylanilino)ethyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The canonical SMILES for 2,4,7-trimethyl-6-[2-(4-methylanilino)ethyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is Cc1ccc(NCCn2c(C)c[n+]3c2N=C2C3C(=O)N(C)C(=O)N2C)cc1.
What is the InChIKey of 2,4,7-trimethyl-6-[2-(4-methylanilino)ethyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The InChIKey is IFVNEJSHDBMDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N6O2/c1-12-5-7-14(8-6-12)20-9-10-24-13(2)11-25-15-16(21-18(24)25)22(3)19(27)23(4)17(15)26/h5-8,11,15,20H,9-10H2,1-4H3/q+1.
What are the key properties of 2,4,7-trimethyl-6-[2-(4-methylanilino)ethyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
2,4,7-trimethyl-6-[2-(4-methylanilino)ethyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione has a molecular weight of 367.43 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,7-trimethyl-6-[2-(4-methylanilino)ethyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is sourced from PubChem (CID 73394723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).