8-[2-[1-(2,4-dichlorophenoxy)propan-2-ylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione

C17H18Cl2N6O3 — CID 3609681

IUPAC8-[2-[1-(2,4-dichlorophenoxy)propan-2-ylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCC(COc1ccc(Cl)cc1Cl)=NNc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C17H18Cl2N6O3/c1-9(8-28-12-6-5-10(18)7-11(12)19)21-22-16-20-14-13(23(16)2)15(26)25(4)17(27)24(14)3/h5-7H,8H2,1-4H3,(H,20,22)
InChIKeyXSIIZWDYNWXDEO-UHFFFAOYSA-N
MW425.28 g/mol
LogP2.14
Rot. Bonds5

About 8-[2-[1-(2,4-dichlorophenoxy)propan-2-ylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione

8-[2-[1-(2,4-dichlorophenoxy)propan-2-ylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 3609681) has the molecular formula C17H18Cl2N6O3 and a molecular weight of 425.28 g/mol. Its IUPAC name is 8-[2-[1-(2,4-dichlorophenoxy)propan-2-ylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-[1-(2,4-dichlorophenoxy)propan-2-ylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID3609681
Molecular FormulaC17H18Cl2N6O3
Molecular Weight425.28 g/mol
Exact Mass424.08
IUPAC Name8-[2-[1-(2,4-dichlorophenoxy)propan-2-ylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCC(COc1ccc(Cl)cc1Cl)=NNc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C17H18Cl2N6O3/c1-9(8-28-12-6-5-10(18)7-11(12)19)21-22-16-20-14-13(23(16)2)15(26)25(4)17(27)24(14)3/h5-7H,8H2,1-4H3,(H,20,22)
InChIKeyXSIIZWDYNWXDEO-UHFFFAOYSA-N
XLogP2.14
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)hydrazinylidene]propoxy]benzamide
CID 3368149
8-[[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]amino]-1,3,7-trimethylpurine-2,6-dione
CID 3000026
6-amino-5-[2-(2,4-dichlorophenoxy)acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 2479912
8-[2-[3-(4-chloro-3-methylphenoxy)prop-1-en-2-yl]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 7005654
7-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 91901319
8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 3709782
2-(2,4-dichlorophenoxy)-N-(1-methylbenzimidazol-2-yl)acetamide
CID 35280310
8-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
CID 135625954
7-[(3-chloro-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione
CID 23527089
8-[(4-chlorophenoxy)methyl]-1,3,7-trimethylpurine-2,6-dione
CID 70693293
8-[[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl]amino]-1,3,7-trimethylpurine-2,6-dione
CID 91018410
N-[1-(4-chlorophenyl)ethylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 1354153

Frequently Asked Questions

What is the IUPAC name of 8-[2-[1-(2,4-dichlorophenoxy)propan-2-ylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[2-[1-(2,4-dichlorophenoxy)propan-2-ylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione (CID 3609681) is 8-[2-[1-(2,4-dichlorophenoxy)propan-2-ylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[2-[1-(2,4-dichlorophenoxy)propan-2-ylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[2-[1-(2,4-dichlorophenoxy)propan-2-ylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione is CC(COc1ccc(Cl)cc1Cl)=NNc1nc2c(c(=O)n(C)c(=O)n2C)n1C.
What is the InChIKey of 8-[2-[1-(2,4-dichlorophenoxy)propan-2-ylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is XSIIZWDYNWXDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N6O3/c1-9(8-28-12-6-5-10(18)7-11(12)19)21-22-16-20-14-13(23(16)2)15(26)25(4)17(27)24(14)3/h5-7H,8H2,1-4H3,(H,20,22).
What are the key properties of 8-[2-[1-(2,4-dichlorophenoxy)propan-2-ylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione?
8-[2-[1-(2,4-dichlorophenoxy)propan-2-ylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 425.28 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[1-(2,4-dichlorophenoxy)propan-2-ylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 3609681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).