8-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione

C18H22N6O3 — CID 135625954

IUPAC8-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
SMILESC/C(=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C(C)C)c1ccc(O)cc1
InChIInChI=1S/C18H22N6O3/c1-10(2)24-14-15(22(4)18(27)23(5)16(14)26)19-17(24)21-20-11(3)12-6-8-13(25)9-7-12/h6-10,25H,1-5H3,(H,19,21)/b20-11+
InChIKeyLMBLLCDKHMDNOP-RGVLZGJSSA-N
MW370.41 g/mol
LogP1.56
Rot. Bonds4

About 8-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione

8-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione (PubChem CID 135625954) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 8-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
PubChem CID135625954
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Name8-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
SMILESC/C(=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C(C)C)c1ccc(O)cc1
InChIInChI=1S/C18H22N6O3/c1-10(2)24-14-15(22(4)18(27)23(5)16(14)26)19-17(24)21-20-11(3)12-6-8-13(25)9-7-12/h6-10,25H,1-5H3,(H,19,21)/b20-11+
InChIKeyLMBLLCDKHMDNOP-RGVLZGJSSA-N
XLogP1.56
TPSA106.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.56
H-Bond Donors ≤ 52
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-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 135562883
7-ethyl-8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3765780
8-[(2Z)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 135470935
8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 3123520
8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 3709782
7-but-2-enyl-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3123474
8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione
CID 7214320
8-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 3607688
8-[2-(4-hydroxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione
CID 2815784
7-[(4-fluorophenyl)methyl]-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3500292
8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-propylpurine-2,6-dione
CID 135650576
7-[(3-bromophenyl)methyl]-8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3834288

Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione?
The IUPAC name of 8-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione (CID 135625954) is 8-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 8-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 8-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione is C/C(=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C(C)C)c1ccc(O)cc1.
What is the InChIKey of 8-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione?
The InChIKey is LMBLLCDKHMDNOP-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-10(2)24-14-15(22(4)18(27)23(5)16(14)26)19-17(24)21-20-11(3)12-6-8-13(25)9-7-12/h6-10,25H,1-5H3,(H,19,21)/b20-11+.
What are the key properties of 8-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione?
8-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione has a molecular weight of 370.41 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 135625954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).