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

C20H25N6O3+ — CID 73394597

IUPAC6-[2-(2-methoxy-5-methylanilino)ethyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCOc1ccc(C)cc1NCCn1c(C)c[n+]2c1N=C1C2C(=O)N(C)C(=O)N1C
InChIInChI=1S/C20H25N6O3/c1-12-6-7-15(29-5)14(10-12)21-8-9-25-13(2)11-26-16-17(22-19(25)26)23(3)20(28)24(4)18(16)27/h6-7,10-11,16,21H,8-9H2,1-5H3/q+1
InChIKeyMAAHORWCDOJMPS-UHFFFAOYSA-N
MW397.46 g/mol
LogP1.62
Rot. Bonds5

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

6-[2-(2-methoxy-5-methylanilino)ethyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (PubChem CID 73394597) has the molecular formula C20H25N6O3+ and a molecular weight of 397.46 g/mol. Its IUPAC name is 6-[2-(2-methoxy-5-methylanilino)ethyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.

Molecular Properties

Compound Name6-[2-(2-methoxy-5-methylanilino)ethyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
PubChem CID73394597
Molecular FormulaC20H25N6O3+
Molecular Weight397.46 g/mol
Exact Mass397.20
IUPAC Name6-[2-(2-methoxy-5-methylanilino)ethyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCOc1ccc(C)cc1NCCn1c(C)c[n+]2c1N=C1C2C(=O)N(C)C(=O)N1C
InChIInChI=1S/C20H25N6O3/c1-12-6-7-15(29-5)14(10-12)21-8-9-25-13(2)11-26-16-17(22-19(25)26)23(3)20(28)24(4)18(16)27/h6-7,10-11,16,21H,8-9H2,1-5H3/q+1
InChIKeyMAAHORWCDOJMPS-UHFFFAOYSA-N
XLogP1.62
TPSA83.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis(2-methoxyethyl)-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328374
6-[(4-fluorophenyl)methyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78305622
methyl 3-(4,7-dimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
CID 73326742
6-(2-methoxyethyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78305242
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
2-[8-(5-chloro-2-methoxyanilino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 74415391
6-(3-fluorophenyl)-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78488243
7-(4-ethylphenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78374518
2-methoxy-5-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 79019437
N-(2-fluoroethyl)-2-methoxy-5-methylaniline
CID 80699786
4,7-dimethyl-2-[(4-methylphenyl)methyl]-6-(oxolan-2-ylmethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 74690219

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-methoxy-5-methylanilino)ethyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The IUPAC name of 6-[2-(2-methoxy-5-methylanilino)ethyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (CID 73394597) is 6-[2-(2-methoxy-5-methylanilino)ethyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.
What is the SMILES notation for 6-[2-(2-methoxy-5-methylanilino)ethyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The canonical SMILES for 6-[2-(2-methoxy-5-methylanilino)ethyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is COc1ccc(C)cc1NCCn1c(C)c[n+]2c1N=C1C2C(=O)N(C)C(=O)N1C.
What is the InChIKey of 6-[2-(2-methoxy-5-methylanilino)ethyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The InChIKey is MAAHORWCDOJMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N6O3/c1-12-6-7-15(29-5)14(10-12)21-8-9-25-13(2)11-26-16-17(22-19(25)26)23(3)20(28)24(4)18(16)27/h6-7,10-11,16,21H,8-9H2,1-5H3/q+1.
What are the key properties of 6-[2-(2-methoxy-5-methylanilino)ethyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
6-[2-(2-methoxy-5-methylanilino)ethyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione has a molecular weight of 397.46 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-methoxy-5-methylanilino)ethyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is sourced from PubChem (CID 73394597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).