8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione

C17H20N6O4 — CID 3123520

IUPAC8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
SMILESCOCCn1c(NN=C(C)c2ccc(O)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H20N6O4/c1-10(11-4-6-12(24)7-5-11)20-21-16-18-14-13(23(16)8-9-27-3)15(25)19-17(26)22(14)2/h4-7,24H,8-9H2,1-3H3,(H,18,21)(H,19,25,26)
InChIKeyIJBIQUYJTJPJPZ-UHFFFAOYSA-N
MW372.39 g/mol
LogP0.61
Rot. Bonds6

About 8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione

8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione (PubChem CID 3123520) has the molecular formula C17H20N6O4 and a molecular weight of 372.39 g/mol. Its IUPAC name is 8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
PubChem CID3123520
Molecular FormulaC17H20N6O4
Molecular Weight372.39 g/mol
Exact Mass372.15
IUPAC Name8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
SMILESCOCCn1c(NN=C(C)c2ccc(O)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H20N6O4/c1-10(11-4-6-12(24)7-5-11)20-21-16-18-14-13(23(16)8-9-27-3)15(25)19-17(26)22(14)2/h4-7,24H,8-9H2,1-3H3,(H,18,21)(H,19,25,26)
InChIKeyIJBIQUYJTJPJPZ-UHFFFAOYSA-N
XLogP0.61
TPSA126.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-[(2Z)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 135470935
7-but-2-enyl-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3123474
7-[(4-fluorophenyl)methyl]-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3500292
7-decyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 44724425
7-[(3-bromophenyl)methyl]-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3834288
7-benzyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 6149667
8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3752330
8-[(2Z)-2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-nonylpurine-2,6-dione
CID 6151412
8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-nonylpurine-2,6-dione
CID 3107482
8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 3113060
7-(2-methoxyethyl)-3-methyl-8-(methylamino)purine-2,6-dione
CID 652075
8-hydrazinyl-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 3123512

Frequently Asked Questions

What is the IUPAC name of 8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione?
The IUPAC name of 8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione (CID 3123520) is 8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione is COCCn1c(NN=C(C)c2ccc(O)cc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione?
The InChIKey is IJBIQUYJTJPJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O4/c1-10(11-4-6-12(24)7-5-11)20-21-16-18-14-13(23(16)8-9-27-3)15(25)19-17(26)22(14)2/h4-7,24H,8-9H2,1-3H3,(H,18,21)(H,19,25,26).
What are the key properties of 8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione?
8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione has a molecular weight of 372.39 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 3123520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).