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

C22H27N6O4+ — CID 73259072

IUPAC2,4,7-trimethyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCc1c[n+]2c(n1-c1ccc(OCCN3CCOCC3)cc1)N=C1C2C(=O)N(C)C(=O)N1C
InChIInChI=1S/C22H27N6O4/c1-15-14-27-18-19(24(2)22(30)25(3)20(18)29)23-21(27)28(15)16-4-6-17(7-5-16)32-13-10-26-8-11-31-12-9-26/h4-7,14,18H,8-13H2,1-3H3/q+1
InChIKeyPHQBSPKWMFLPGD-UHFFFAOYSA-N
MW439.50 g/mol
LogP0.89
Rot. Bonds5

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

2,4,7-trimethyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (PubChem CID 73259072) has the molecular formula C22H27N6O4+ and a molecular weight of 439.50 g/mol. Its IUPAC name is 2,4,7-trimethyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.

Molecular Properties

Compound Name2,4,7-trimethyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
PubChem CID73259072
Molecular FormulaC22H27N6O4+
Molecular Weight439.50 g/mol
Exact Mass439.21
IUPAC Name2,4,7-trimethyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCc1c[n+]2c(n1-c1ccc(OCCN3CCOCC3)cc1)N=C1C2C(=O)N(C)C(=O)N1C
InChIInChI=1S/C22H27N6O4/c1-15-14-27-18-19(24(2)22(30)25(3)20(18)29)23-21(27)28(15)16-4-6-17(7-5-16)32-13-10-26-8-11-31-12-9-26/h4-7,14,18H,8-13H2,1-3H3/q+1
InChIKeyPHQBSPKWMFLPGD-UHFFFAOYSA-N
XLogP0.89
TPSA83.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(2-hydroxyethyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328672
2-[3-(2,4,7-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)phenoxy]acetamide
CID 73402169
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
6-ethyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73326730
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(2-morpholin-4-ylethylamino)-5H-purin-7-ium-2,6-dione
CID 73327893
3,7,9-trimethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73329036
methane;4-[2-(4-methylphenoxy)ethyl]morpholine
CID 162149342
6-butyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 85441007
5-methyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-one
CID 71543198
4-[2-(4-piperazin-1-ylphenoxy)ethyl]morpholine
CID 43510321
1,3-dimethyl-7-(2-morpholin-4-ylethyl)-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78202843

Frequently Asked Questions

What is the IUPAC name of 2,4,7-trimethyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The IUPAC name of 2,4,7-trimethyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (CID 73259072) is 2,4,7-trimethyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.
What is the SMILES notation for 2,4,7-trimethyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The canonical SMILES for 2,4,7-trimethyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is Cc1c[n+]2c(n1-c1ccc(OCCN3CCOCC3)cc1)N=C1C2C(=O)N(C)C(=O)N1C.
What is the InChIKey of 2,4,7-trimethyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The InChIKey is PHQBSPKWMFLPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N6O4/c1-15-14-27-18-19(24(2)22(30)25(3)20(18)29)23-21(27)28(15)16-4-6-17(7-5-16)32-13-10-26-8-11-31-12-9-26/h4-7,14,18H,8-13H2,1-3H3/q+1.
What are the key properties of 2,4,7-trimethyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
2,4,7-trimethyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione has a molecular weight of 439.50 g/mol, XLogP of 0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,7-trimethyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is sourced from PubChem (CID 73259072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).