8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione

C16H18N6O3 — CID 135630531

IUPAC8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
SMILESCCCn1c(N/N=C/c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H18N6O3/c1-3-8-22-12-13(21(2)16(25)19-14(12)24)18-15(22)20-17-9-10-6-4-5-7-11(10)23/h4-7,9,23H,3,8H2,1-2H3,(H,18,20)(H,19,24,25)/b17-9+
InChIKeyNCRXVRSSKAFYKA-RQZCQDPDSA-N
MW342.36 g/mol
LogP0.98
Rot. Bonds5

About 8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione

8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione (PubChem CID 135630531) has the molecular formula C16H18N6O3 and a molecular weight of 342.36 g/mol. Its IUPAC name is 8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
PubChem CID135630531
Molecular FormulaC16H18N6O3
Molecular Weight342.36 g/mol
Exact Mass342.14
IUPAC Name8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
SMILESCCCn1c(N/N=C/c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H18N6O3/c1-3-8-22-12-13(21(2)16(25)19-14(12)24)18-15(22)20-17-9-10-6-4-5-7-11(10)23/h4-7,9,23H,3,8H2,1-2H3,(H,18,20)(H,19,24,25)/b17-9+
InChIKeyNCRXVRSSKAFYKA-RQZCQDPDSA-N
XLogP0.98
TPSA117.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 50.98
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-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-octylpurine-2,6-dione
CID 171138038
7-[(4-chlorophenyl)methyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3829433
7-[(4-fluorophenyl)methyl]-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136671398
8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
CID 4978924
8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
CID 18206259
8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 3554591
8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione
CID 136747867
3-methyl-8-[2-[(4-methylphenyl)methylidene]hydrazinyl]-7-propylpurine-2,6-dione
CID 3792261
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136699353
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 135411978
8-(2-benzylidenehydrazinyl)-3-methyl-7-pentylpurine-2,6-dione
CID 3097628
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3845626

Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione?
The IUPAC name of 8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione (CID 135630531) is 8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione.
What is the SMILES notation for 8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione?
The canonical SMILES for 8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione is CCCn1c(N/N=C/c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione?
The InChIKey is NCRXVRSSKAFYKA-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H18N6O3/c1-3-8-22-12-13(21(2)16(25)19-14(12)24)18-15(22)20-17-9-10-6-4-5-7-11(10)23/h4-7,9,23H,3,8H2,1-2H3,(H,18,20)(H,19,24,25)/b17-9+.
What are the key properties of 8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione?
8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione has a molecular weight of 342.36 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione is sourced from PubChem (CID 135630531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).