2,4-dimethyl-6-[4-(2-oxopropoxy)phenyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione

C18H20N5O4+ — CID 74824951

IUPAC2,4-dimethyl-6-[4-(2-oxopropoxy)phenyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCC(=O)COc1ccc(N2CC[N+]3=C2N=C2C3C(=O)N(C)C(=O)N2C)cc1
InChIInChI=1S/C18H20N5O4/c1-11(24)10-27-13-6-4-12(5-7-13)22-8-9-23-14-15(19-17(22)23)20(2)18(26)21(3)16(14)25/h4-7,14H,8-10H2,1-3H3/q+1
InChIKeyPLIGSEGEFLCNRB-UHFFFAOYSA-N
MW370.39 g/mol
LogP0.15
Rot. Bonds4

About 2,4-dimethyl-6-[4-(2-oxopropoxy)phenyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione

2,4-dimethyl-6-[4-(2-oxopropoxy)phenyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione (PubChem CID 74824951) has the molecular formula C18H20N5O4+ and a molecular weight of 370.39 g/mol. Its IUPAC name is 2,4-dimethyl-6-[4-(2-oxopropoxy)phenyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione.

Molecular Properties

Compound Name2,4-dimethyl-6-[4-(2-oxopropoxy)phenyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
PubChem CID74824951
Molecular FormulaC18H20N5O4+
Molecular Weight370.39 g/mol
Exact Mass370.15
IUPAC Name2,4-dimethyl-6-[4-(2-oxopropoxy)phenyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCC(=O)COc1ccc(N2CC[N+]3=C2N=C2C3C(=O)N(C)C(=O)N2C)cc1
InChIInChI=1S/C18H20N5O4/c1-11(24)10-27-13-6-4-12(5-7-13)22-8-9-23-14-15(19-17(22)23)20(2)18(26)21(3)16(14)25/h4-7,14H,8-10H2,1-3H3/q+1
InChIKeyPLIGSEGEFLCNRB-UHFFFAOYSA-N
XLogP0.15
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-6-(4-prop-2-enoxyphenyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 74523298
6-(4-fluorophenyl)-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78373265
9-(4-ethoxyphenyl)-1-methyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167999281
6-(4-ethoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78372339
6-(4-ethoxyphenyl)-4-methyl-2-propyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78369644
6-(4-ethoxyphenyl)-4-methyl-2-(2-methylpropyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78368245
6-(4-ethoxyphenyl)-4-methyl-2-(2-piperidin-1-ylethyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 74732625
6-[3-[(2,6-dichlorophenyl)methoxy]phenyl]-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 74776451
9-(4-methoxyphenyl)-1-methyl-3-(3-methylbutyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 156591255
9-(4-ethoxyphenyl)-1,7-dimethyl-3-(2-methylpropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167999245
ethyl 4-[3-(2-amino-2-oxoethyl)-1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-9-yl]benzoate
CID 167998400
2-(3,3-dimethyl-2-oxobutyl)-6-(2,4-dimethylphenyl)-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73329106

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-[4-(2-oxopropoxy)phenyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione?
The IUPAC name of 2,4-dimethyl-6-[4-(2-oxopropoxy)phenyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione (CID 74824951) is 2,4-dimethyl-6-[4-(2-oxopropoxy)phenyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione.
What is the SMILES notation for 2,4-dimethyl-6-[4-(2-oxopropoxy)phenyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione?
The canonical SMILES for 2,4-dimethyl-6-[4-(2-oxopropoxy)phenyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione is CC(=O)COc1ccc(N2CC[N+]3=C2N=C2C3C(=O)N(C)C(=O)N2C)cc1.
What is the InChIKey of 2,4-dimethyl-6-[4-(2-oxopropoxy)phenyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione?
The InChIKey is PLIGSEGEFLCNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N5O4/c1-11(24)10-27-13-6-4-12(5-7-13)22-8-9-23-14-15(19-17(22)23)20(2)18(26)21(3)16(14)25/h4-7,14H,8-10H2,1-3H3/q+1.
What are the key properties of 2,4-dimethyl-6-[4-(2-oxopropoxy)phenyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione?
2,4-dimethyl-6-[4-(2-oxopropoxy)phenyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione has a molecular weight of 370.39 g/mol, XLogP of 0.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-[4-(2-oxopropoxy)phenyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione is sourced from PubChem (CID 74824951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).