8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-propylpurine-2,6-dione

C17H20N6O3 — CID 135650576

IUPAC8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-propylpurine-2,6-dione
SMILESCCCn1c(N/N=C/c2ccc(O)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H20N6O3/c1-4-9-23-13-14(21(2)17(26)22(3)15(13)25)19-16(23)20-18-10-11-5-7-12(24)8-6-11/h5-8,10,24H,4,9H2,1-3H3,(H,19,20)/b18-10+
InChIKeyXGFNZEYFFFKYRS-VCHYOVAHSA-N
MW356.39 g/mol
LogP1.00
Rot. Bonds5

About 8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-propylpurine-2,6-dione

8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-propylpurine-2,6-dione (PubChem CID 135650576) has the molecular formula C17H20N6O3 and a molecular weight of 356.39 g/mol. Its IUPAC name is 8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-propylpurine-2,6-dione
PubChem CID135650576
Molecular FormulaC17H20N6O3
Molecular Weight356.39 g/mol
Exact Mass356.16
IUPAC Name8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-propylpurine-2,6-dione
SMILESCCCn1c(N/N=C/c2ccc(O)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H20N6O3/c1-4-9-23-13-14(21(2)17(26)22(3)15(13)25)19-16(23)20-18-10-11-5-7-12(24)8-6-11/h5-8,10,24H,4,9H2,1-3H3,(H,19,20)/b18-10+
InChIKeyXGFNZEYFFFKYRS-VCHYOVAHSA-N
XLogP1.00
TPSA106.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 51.00
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

7-benzyl-8-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136714361
7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3807859
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 135720015
7-[(4-chlorophenyl)methyl]-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3778925
7-ethyl-1,3-dimethyl-8-[2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
CID 1418199
8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 3727636
7-[(Z)-3-chlorobut-2-enyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 6854938
8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 3600648
7-[(4-chlorophenyl)methyl]-8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 171133723
7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
CID 92912363
8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 3709782
3-methyl-8-[2-[(4-methylphenyl)methylidene]hydrazinyl]-7-propylpurine-2,6-dione
CID 3792261

Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-propylpurine-2,6-dione?
The IUPAC name of 8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-propylpurine-2,6-dione (CID 135650576) is 8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-propylpurine-2,6-dione.
What is the SMILES notation for 8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-propylpurine-2,6-dione?
The canonical SMILES for 8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-propylpurine-2,6-dione is CCCn1c(N/N=C/c2ccc(O)cc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-propylpurine-2,6-dione?
The InChIKey is XGFNZEYFFFKYRS-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H20N6O3/c1-4-9-23-13-14(21(2)17(26)22(3)15(13)25)19-16(23)20-18-10-11-5-7-12(24)8-6-11/h5-8,10,24H,4,9H2,1-3H3,(H,19,20)/b18-10+.
What are the key properties of 8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-propylpurine-2,6-dione?
8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-propylpurine-2,6-dione has a molecular weight of 356.39 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-propylpurine-2,6-dione is sourced from PubChem (CID 135650576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).