8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione

C24H25ClN6O4 — CID 3579519

IUPAC8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1ccccc1OCC(O)Cn1c(NN=Cc2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C24H25ClN6O4/c1-15-6-4-5-7-19(15)35-14-18(32)13-31-20-21(29(2)24(34)30(3)22(20)33)27-23(31)28-26-12-16-8-10-17(25)11-9-16/h4-12,18,32H,13-14H2,1-3H3,(H,27,28)
InChIKeyUGPHUSVJUSWSHG-UHFFFAOYSA-N
MW496.96 g/mol
LogP2.28
Rot. Bonds8

About 8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione

8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 3579519) has the molecular formula C24H25ClN6O4 and a molecular weight of 496.96 g/mol. Its IUPAC name is 8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
PubChem CID3579519
Molecular FormulaC24H25ClN6O4
Molecular Weight496.96 g/mol
Exact Mass496.16
IUPAC Name8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1ccccc1OCC(O)Cn1c(NN=Cc2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C24H25ClN6O4/c1-15-6-4-5-7-19(15)35-14-18(32)13-31-20-21(29(2)24(34)30(3)22(20)33)27-23(31)28-26-12-16-8-10-17(25)11-9-16/h4-12,18,32H,13-14H2,1-3H3,(H,27,28)
InChIKeyUGPHUSVJUSWSHG-UHFFFAOYSA-N
XLogP2.28
TPSA115.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.96
LogP ≤ 52.28
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-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136847445
8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 3822250
7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
CID 40830865
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 3147927
8-[(2Z)-2-benzylidenehydrazinyl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40893474
2-[[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]acetic acid
CID 41004024
8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 4195564
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 135720015
8-bromo-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 6547064
8-(butylamino)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 40503441
8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
CID 3814081
8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 3832510

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione (CID 3579519) is 8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione is Cc1ccccc1OCC(O)Cn1c(NN=Cc2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is UGPHUSVJUSWSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O4/c1-15-6-4-5-7-19(15)35-14-18(32)13-31-20-21(29(2)24(34)30(3)22(20)33)27-23(31)28-26-12-16-8-10-17(25)11-9-16/h4-12,18,32H,13-14H2,1-3H3,(H,27,28).
What are the key properties of 8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?
8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 496.96 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3579519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).