2-[6-(4-ethylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetohydrazide

C18H21N7O3 — CID 7585916

IUPAC2-[6-(4-ethylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetohydrazide
SMILESCCc1ccc(N2CCn3c2nc2c3c(=O)n(CC(=O)NN)c(=O)n2C)cc1
InChIInChI=1S/C18H21N7O3/c1-3-11-4-6-12(7-5-11)23-8-9-24-14-15(20-17(23)24)22(2)18(28)25(16(14)27)10-13(26)21-19/h4-7H,3,8-10,19H2,1-2H3,(H,21,26)
InChIKeyLOANXKQPMSXLNG-UHFFFAOYSA-N
MW383.41 g/mol
LogP-0.40
Rot. Bonds4

About 2-[6-(4-ethylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetohydrazide

2-[6-(4-ethylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetohydrazide (PubChem CID 7585916) has the molecular formula C18H21N7O3 and a molecular weight of 383.41 g/mol. Its IUPAC name is 2-[6-(4-ethylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetohydrazide.

Molecular Properties

Compound Name2-[6-(4-ethylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetohydrazide
PubChem CID7585916
Molecular FormulaC18H21N7O3
Molecular Weight383.41 g/mol
Exact Mass383.17
IUPAC Name2-[6-(4-ethylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetohydrazide
SMILESCCc1ccc(N2CCn3c2nc2c3c(=O)n(CC(=O)NN)c(=O)n2C)cc1
InChIInChI=1S/C18H21N7O3/c1-3-11-4-6-12(7-5-11)23-8-9-24-14-15(20-17(23)24)22(2)18(28)25(16(14)27)10-13(26)21-19/h4-7H,3,8-10,19H2,1-2H3,(H,21,26)
InChIKeyLOANXKQPMSXLNG-UHFFFAOYSA-N
XLogP-0.40
TPSA120.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[9-(4-fluorophenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetohydrazide
CID 7585872
2-[(7R)-9-(4-ethylphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetamide
CID 7011294
2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid
CID 6485048
(7S)-9-(4-ethylphenyl)-1,7-dimethyl-3-(2-methylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7008356
benzyl 2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetate
CID 44893780
6-(4-methoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4890261
ethyl 2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetate
CID 652214
9-(4-ethylphenyl)-1-methyl-3-(2-morpholin-4-ylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 664829
2-heptyl-4-methyl-6-(4-methylphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 5091688
3-[(3,4-dichlorophenyl)methyl]-9-(4-ethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3725193
4-methyl-2-octadecyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 82018337
6-(4-methoxyphenyl)-4-methyl-2-octyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 3097602

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-ethylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetohydrazide?
The IUPAC name of 2-[6-(4-ethylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetohydrazide (CID 7585916) is 2-[6-(4-ethylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetohydrazide.
What is the SMILES notation for 2-[6-(4-ethylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetohydrazide?
The canonical SMILES for 2-[6-(4-ethylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetohydrazide is CCc1ccc(N2CCn3c2nc2c3c(=O)n(CC(=O)NN)c(=O)n2C)cc1.
What is the InChIKey of 2-[6-(4-ethylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetohydrazide?
The InChIKey is LOANXKQPMSXLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O3/c1-3-11-4-6-12(7-5-11)23-8-9-24-14-15(20-17(23)24)22(2)18(28)25(16(14)27)10-13(26)21-19/h4-7H,3,8-10,19H2,1-2H3,(H,21,26).
What are the key properties of 2-[6-(4-ethylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetohydrazide?
2-[6-(4-ethylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetohydrazide has a molecular weight of 383.41 g/mol, XLogP of -0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-ethylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetohydrazide is sourced from PubChem (CID 7585916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).