9-cyclohexyl-3-(2-ethoxyethyl)-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione

C19H30N5O3+ — CID 167999312

IUPAC9-cyclohexyl-3-(2-ethoxyethyl)-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCCOCCN1C(=O)C2C(=NC3=[N+]2CCCN3C2CCCCC2)N(C)C1=O
InChIInChI=1S/C19H30N5O3/c1-3-27-13-12-24-17(25)15-16(21(2)19(24)26)20-18-22(10-7-11-23(15)18)14-8-5-4-6-9-14/h14-15H,3-13H2,1-2H3/q+1
InChIKeyUZCXOQPUDLYSKJ-UHFFFAOYSA-N
MW376.48 g/mol
LogP1.10
Rot. Bonds5

About 9-cyclohexyl-3-(2-ethoxyethyl)-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione

9-cyclohexyl-3-(2-ethoxyethyl)-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione (PubChem CID 167999312) has the molecular formula C19H30N5O3+ and a molecular weight of 376.48 g/mol. Its IUPAC name is 9-cyclohexyl-3-(2-ethoxyethyl)-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione.

Molecular Properties

Compound Name9-cyclohexyl-3-(2-ethoxyethyl)-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
PubChem CID167999312
Molecular FormulaC19H30N5O3+
Molecular Weight376.48 g/mol
Exact Mass376.23
IUPAC Name9-cyclohexyl-3-(2-ethoxyethyl)-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
SMILESCCOCCN1C(=O)C2C(=NC3=[N+]2CCCN3C2CCCCC2)N(C)C1=O
InChIInChI=1S/C19H30N5O3/c1-3-27-13-12-24-17(25)15-16(21(2)19(24)26)20-18-22(10-7-11-23(15)18)14-8-5-4-6-9-14/h14-15H,3-13H2,1-2H3/q+1
InChIKeyUZCXOQPUDLYSKJ-UHFFFAOYSA-N
XLogP1.10
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-cyclohexyl-3-[(4-fluorophenyl)methyl]-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167998752
9-cyclohexyl-1,7-dimethyl-3-propyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167998941
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-(4-ethoxyphenyl)-4-methyl-2-propyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78369644
9-(4-bromophenyl)-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167997943
1-(2-ethoxyethyl)-7-ethyl-3,4,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999691
9-(4-ethoxyphenyl)-1-methyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167999281
9-(4-methoxyphenyl)-1-methyl-3-(3-methylbutyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 156591255
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
9-(2,5-dimethoxyphenyl)-3-ethyl-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167999061
6-(2-ethoxyphenyl)-2-ethyl-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78415745
6-(4-ethoxyphenyl)-4-methyl-2-(2-methylpropyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78368245

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexyl-3-(2-ethoxyethyl)-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The IUPAC name of 9-cyclohexyl-3-(2-ethoxyethyl)-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione (CID 167999312) is 9-cyclohexyl-3-(2-ethoxyethyl)-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione.
What is the SMILES notation for 9-cyclohexyl-3-(2-ethoxyethyl)-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The canonical SMILES for 9-cyclohexyl-3-(2-ethoxyethyl)-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione is CCOCCN1C(=O)C2C(=NC3=[N+]2CCCN3C2CCCCC2)N(C)C1=O.
What is the InChIKey of 9-cyclohexyl-3-(2-ethoxyethyl)-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
The InChIKey is UZCXOQPUDLYSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N5O3/c1-3-27-13-12-24-17(25)15-16(21(2)19(24)26)20-18-22(10-7-11-23(15)18)14-8-5-4-6-9-14/h14-15H,3-13H2,1-2H3/q+1.
What are the key properties of 9-cyclohexyl-3-(2-ethoxyethyl)-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione?
9-cyclohexyl-3-(2-ethoxyethyl)-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione has a molecular weight of 376.48 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexyl-3-(2-ethoxyethyl)-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione is sourced from PubChem (CID 167999312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).