1-(2-ethoxyethyl)-7-ethyl-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione

C18H26N6O3 — CID 16855920

IUPAC1-(2-ethoxyethyl)-7-ethyl-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
SMILESCCOCCn1c(=O)c2c(nc(-n3nc(C)c(C)c3C)n2CC)n(C)c1=O
InChIInChI=1S/C18H26N6O3/c1-7-22-14-15(19-17(22)24-13(5)11(3)12(4)20-24)21(6)18(26)23(16(14)25)9-10-27-8-2/h7-10H2,1-6H3
InChIKeyBJIROMSHMWUXAH-UHFFFAOYSA-N
MW374.45 g/mol
LogP1.06
Rot. Bonds6

About 1-(2-ethoxyethyl)-7-ethyl-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione

1-(2-ethoxyethyl)-7-ethyl-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione (PubChem CID 16855920) has the molecular formula C18H26N6O3 and a molecular weight of 374.45 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-7-ethyl-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-7-ethyl-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
PubChem CID16855920
Molecular FormulaC18H26N6O3
Molecular Weight374.45 g/mol
Exact Mass374.21
IUPAC Name1-(2-ethoxyethyl)-7-ethyl-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
SMILESCCOCCn1c(=O)c2c(nc(-n3nc(C)c(C)c3C)n2CC)n(C)c1=O
InChIInChI=1S/C18H26N6O3/c1-7-22-14-15(19-17(22)24-13(5)11(3)12(4)20-24)21(6)18(26)23(16(14)25)9-10-27-8-2/h7-10H2,1-6H3
InChIKeyBJIROMSHMWUXAH-UHFFFAOYSA-N
XLogP1.06
TPSA88.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1,7-dipropyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855929
1-(2-methoxyethyl)-3-methyl-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16856170
7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16856032
1-[(E)-but-2-enyl]-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855837
3-methyl-1-(2-piperidin-1-ylethyl)-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16856177
1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-(2-methylpropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16856070
2-(2-ethoxyethyl)-4,7,8-trimethyl-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 6463130
2-(2-ethoxyethyl)-4,7,8-trimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 3163122
6-(2,3-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 16812121
2-(2-ethoxyethyl)-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 16810790
6-(4-chlorophenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16623953
(7R)-3-(2-ethoxyethyl)-1,7-dimethyl-9-(2-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51401632

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-7-ethyl-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
The IUPAC name of 1-(2-ethoxyethyl)-7-ethyl-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione (CID 16855920) is 1-(2-ethoxyethyl)-7-ethyl-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione.
What is the SMILES notation for 1-(2-ethoxyethyl)-7-ethyl-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
The canonical SMILES for 1-(2-ethoxyethyl)-7-ethyl-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione is CCOCCn1c(=O)c2c(nc(-n3nc(C)c(C)c3C)n2CC)n(C)c1=O.
What is the InChIKey of 1-(2-ethoxyethyl)-7-ethyl-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
The InChIKey is BJIROMSHMWUXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3/c1-7-22-14-15(19-17(22)24-13(5)11(3)12(4)20-24)21(6)18(26)23(16(14)25)9-10-27-8-2/h7-10H2,1-6H3.
What are the key properties of 1-(2-ethoxyethyl)-7-ethyl-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
1-(2-ethoxyethyl)-7-ethyl-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione has a molecular weight of 374.45 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-7-ethyl-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione is sourced from PubChem (CID 16855920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).