8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione

C23H23ClN6O4 — CID 3814081

IUPAC8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NN=Cc3ccccc3Cl)n2CC(O)COc2ccccc2)n(C)c1=O
InChIInChI=1S/C23H23ClN6O4/c1-28-20-19(21(32)29(2)23(28)33)30(13-16(31)14-34-17-9-4-3-5-10-17)22(26-20)27-25-12-15-8-6-7-11-18(15)24/h3-12,16,31H,13-14H2,1-2H3,(H,26,27)
InChIKeyWKQFTLXXLXIFEN-UHFFFAOYSA-N
MW482.93 g/mol
LogP1.97
Rot. Bonds8

About 8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione

8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 3814081) has the molecular formula C23H23ClN6O4 and a molecular weight of 482.93 g/mol. Its IUPAC name is 8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
PubChem CID3814081
Molecular FormulaC23H23ClN6O4
Molecular Weight482.93 g/mol
Exact Mass482.15
IUPAC Name8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NN=Cc3ccccc3Cl)n2CC(O)COc2ccccc2)n(C)c1=O
InChIInChI=1S/C23H23ClN6O4/c1-28-20-19(21(32)29(2)23(28)33)30(13-16(31)14-34-17-9-4-3-5-10-17)22(26-20)27-25-12-15-8-6-7-11-18(15)24/h3-12,16,31H,13-14H2,1-2H3,(H,26,27)
InChIKeyWKQFTLXXLXIFEN-UHFFFAOYSA-N
XLogP1.97
TPSA115.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.93
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

7-[2-hydroxy-3-(3-methylphenoxy)propyl]-8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 135822302
7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 3159067
8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 3577710
7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136847445
7-(2-hydroxy-3-phenoxypropyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 135613199
7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 27545556
8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 3822250
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 135720015
8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 4195564
8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
CID 3159073
7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 40692720
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136699353

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione (CID 3814081) is 8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NN=Cc3ccccc3Cl)n2CC(O)COc2ccccc2)n(C)c1=O.
What is the InChIKey of 8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is WKQFTLXXLXIFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O4/c1-28-20-19(21(32)29(2)23(28)33)30(13-16(31)14-34-17-9-4-3-5-10-17)22(26-20)27-25-12-15-8-6-7-11-18(15)24/h3-12,16,31H,13-14H2,1-2H3,(H,26,27).
What are the key properties of 8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione?
8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 482.93 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3814081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).