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

C18H22N6O3 — CID 136862659

IUPAC7-butyl-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
SMILESCCCCn1c(N/N=C(/C)c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H22N6O3/c1-4-5-10-24-14-15(23(3)18(27)20-16(14)26)19-17(24)22-21-11(2)12-8-6-7-9-13(12)25/h6-9,25H,4-5,10H2,1-3H3,(H,19,22)(H,20,26,27)/b21-11-
InChIKeyIPQWLMGYEHCSMH-NHDPSOOVSA-N
MW370.41 g/mol
LogP1.77
Rot. Bonds6

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

7-butyl-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione (PubChem CID 136862659) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 7-butyl-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-butyl-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
PubChem CID136862659
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Name7-butyl-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
SMILESCCCCn1c(N/N=C(/C)c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H22N6O3/c1-4-5-10-24-14-15(23(3)18(27)20-16(14)26)19-17(24)22-21-11(2)12-8-6-7-9-13(12)25/h6-9,25H,4-5,10H2,1-3H3,(H,19,22)(H,20,26,27)/b21-11-
InChIKeyIPQWLMGYEHCSMH-NHDPSOOVSA-N
XLogP1.77
TPSA117.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-nonylpurine-2,6-dione
CID 3103587
7-(2-hydroxyethyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 135630648
8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 135606032
7-[(4-chlorophenyl)methyl]-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136889987
7-[(2R)-2,3-dihydroxypropyl]-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136800765
7-[(4-fluorophenyl)methyl]-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136749505
8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-octylpurine-2,6-dione
CID 171138038
8-(2-butan-2-ylidenehydrazinyl)-7-hexadecyl-3-methylpurine-2,6-dione
CID 4162072
8-[(2Z)-2-butan-2-ylidenehydrazinyl]-7-hexadecyl-3-methylpurine-2,6-dione
CID 6024992
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
7-decyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 44724425

Frequently Asked Questions

What is the IUPAC name of 7-butyl-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-butyl-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione (CID 136862659) is 7-butyl-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-butyl-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-butyl-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione is CCCCn1c(N/N=C(/C)c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-butyl-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione?
The InChIKey is IPQWLMGYEHCSMH-NHDPSOOVSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-4-5-10-24-14-15(23(3)18(27)20-16(14)26)19-17(24)22-21-11(2)12-8-6-7-9-13(12)25/h6-9,25H,4-5,10H2,1-3H3,(H,19,22)(H,20,26,27)/b21-11-.
What are the key properties of 7-butyl-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione?
7-butyl-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione has a molecular weight of 370.41 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 136862659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).