6-[2-(2,5-dimethoxyanilino)ethyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione

C21H27N6O4+ — CID 73394721

IUPAC6-[2-(2,5-dimethoxyanilino)ethyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
SMILESCOc1ccc(OC)c(NCC[n+]2c(C)c(C)n3c2N=C2C3C(=O)N(C)C(=O)N2C)c1
InChIInChI=1S/C21H27N6O4/c1-12-13(2)27-17-18(24(3)21(29)25(4)19(17)28)23-20(27)26(12)10-9-22-15-11-14(30-5)7-8-16(15)31-6/h7-8,11,17,22H,9-10H2,1-6H3/q+1
InChIKeyVSVTZRPXYPMNMO-UHFFFAOYSA-N
MW427.49 g/mol
LogP1.63
Rot. Bonds6

About 6-[2-(2,5-dimethoxyanilino)ethyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione

6-[2-(2,5-dimethoxyanilino)ethyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (PubChem CID 73394721) has the molecular formula C21H27N6O4+ and a molecular weight of 427.49 g/mol. Its IUPAC name is 6-[2-(2,5-dimethoxyanilino)ethyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.

Molecular Properties

Compound Name6-[2-(2,5-dimethoxyanilino)ethyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
PubChem CID73394721
Molecular FormulaC21H27N6O4+
Molecular Weight427.49 g/mol
Exact Mass427.21
IUPAC Name6-[2-(2,5-dimethoxyanilino)ethyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
SMILESCOc1ccc(OC)c(NCC[n+]2c(C)c(C)n3c2N=C2C3C(=O)N(C)C(=O)N2C)c1
InChIInChI=1S/C21H27N6O4/c1-12-13(2)27-17-18(24(3)21(29)25(4)19(17)28)23-20(27)26(12)10-9-22-15-11-14(30-5)7-8-16(15)31-6/h7-8,11,17,22H,9-10H2,1-6H3/q+1
InChIKeyVSVTZRPXYPMNMO-UHFFFAOYSA-N
XLogP1.63
TPSA92.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[2-(2,5-dimethoxyanilino)ethyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[3-(2,4-dimethoxyanilino)propyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73402444
6-[2-(2-methoxy-5-methylanilino)ethyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73394597
2,4,7,8-tetramethyl-6-[(2-methylphenyl)methyl]-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78413752
6-[3-(4-methoxyanilino)propyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73402608
6-(2-methoxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73281276
6-(2-hydroxyethyl)-4,7,8-trimethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73281173
N-(2,5-dimethoxyphenyl)-N',N'-dimethylethane-1,2-diamine
CID 28575908
6-(2-hydroxyethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73327731
2,5-dimethoxy-N-(3-methylbut-3-enyl)aniline
CID 114471918
4,7,8-trimethyl-6-(3-morpholin-4-ylpropyl)-2-(2-phenylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73280542
N'-tert-butyl-N-(2,5-dimethoxyphenyl)ethane-1,2-diamine
CID 54807795
2,5-dimethoxy-N-[2-(4-methoxyphenoxy)ethyl]aniline
CID 54797025

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,5-dimethoxyanilino)ethyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
The IUPAC name of 6-[2-(2,5-dimethoxyanilino)ethyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (CID 73394721) is 6-[2-(2,5-dimethoxyanilino)ethyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.
What is the SMILES notation for 6-[2-(2,5-dimethoxyanilino)ethyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
The canonical SMILES for 6-[2-(2,5-dimethoxyanilino)ethyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is COc1ccc(OC)c(NCC[n+]2c(C)c(C)n3c2N=C2C3C(=O)N(C)C(=O)N2C)c1.
What is the InChIKey of 6-[2-(2,5-dimethoxyanilino)ethyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
The InChIKey is VSVTZRPXYPMNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N6O4/c1-12-13(2)27-17-18(24(3)21(29)25(4)19(17)28)23-20(27)26(12)10-9-22-15-11-14(30-5)7-8-16(15)31-6/h7-8,11,17,22H,9-10H2,1-6H3/q+1.
What are the key properties of 6-[2-(2,5-dimethoxyanilino)ethyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
6-[2-(2,5-dimethoxyanilino)ethyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione has a molecular weight of 427.49 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,5-dimethoxyanilino)ethyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is sourced from PubChem (CID 73394721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).