8-[(2Z)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione

C17H18N6O3 — CID 135470935

IUPAC8-[(2Z)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(N/N=C(/C)c2ccc(O)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H18N6O3/c1-4-9-23-13-14(22(3)17(26)19-15(13)25)18-16(23)21-20-10(2)11-5-7-12(24)8-6-11/h4-8,24H,1,9H2,2-3H3,(H,18,21)(H,19,25,26)/b20-10-
InChIKeySOEBBLSYMHATGE-JMIUGGIZSA-N
MW354.37 g/mol
LogP1.15
Rot. Bonds5

About 8-[(2Z)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione

8-[(2Z)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione (PubChem CID 135470935) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 8-[(2Z)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2Z)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione
PubChem CID135470935
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name8-[(2Z)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(N/N=C(/C)c2ccc(O)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H18N6O3/c1-4-9-23-13-14(22(3)17(26)19-15(13)25)18-16(23)21-20-10(2)11-5-7-12(24)8-6-11/h4-8,24H,1,9H2,2-3H3,(H,18,21)(H,19,25,26)/b20-10-
InChIKeySOEBBLSYMHATGE-JMIUGGIZSA-N
XLogP1.15
TPSA117.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-but-2-enyl-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3123474
8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 3123520
7-[(4-fluorophenyl)methyl]-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3500292
7-[(3-bromophenyl)methyl]-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3834288
8-hydrazinyl-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 823143
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-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 3101151
7-decyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 44724425
7-benzyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 6149667
8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 3113060
8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3752330

Frequently Asked Questions

What is the IUPAC name of 8-[(2Z)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione?
The IUPAC name of 8-[(2Z)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione (CID 135470935) is 8-[(2Z)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 8-[(2Z)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 8-[(2Z)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione is C=CCn1c(N/N=C(/C)c2ccc(O)cc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[(2Z)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione?
The InChIKey is SOEBBLSYMHATGE-JMIUGGIZSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-4-9-23-13-14(22(3)17(26)19-15(13)25)18-16(23)21-20-10(2)11-5-7-12(24)8-6-11/h4-8,24H,1,9H2,2-3H3,(H,18,21)(H,19,25,26)/b20-10-.
What are the key properties of 8-[(2Z)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione?
8-[(2Z)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione has a molecular weight of 354.37 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2Z)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 135470935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).