7-[(Z)-3-chlorobut-2-enyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione

C19H21ClN6O3 — CID 6854938

IUPAC7-[(Z)-3-chlorobut-2-enyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C/C=C(/C)Cl)cc1
InChIInChI=1S/C19H21ClN6O3/c1-12(20)9-10-26-15-16(24(2)19(28)25(3)17(15)27)22-18(26)23-21-11-13-5-7-14(29-4)8-6-13/h5-9,11H,10H2,1-4H3,(H,22,23)/b12-9-,21-11-
InChIKeyBDDNCRVEJRQCHM-TXIYBRDISA-N
MW416.87 g/mol
LogP2.03
Rot. Bonds6

About 7-[(Z)-3-chlorobut-2-enyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione

7-[(Z)-3-chlorobut-2-enyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 6854938) has the molecular formula C19H21ClN6O3 and a molecular weight of 416.87 g/mol. Its IUPAC name is 7-[(Z)-3-chlorobut-2-enyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(Z)-3-chlorobut-2-enyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
PubChem CID6854938
Molecular FormulaC19H21ClN6O3
Molecular Weight416.87 g/mol
Exact Mass416.14
IUPAC Name7-[(Z)-3-chlorobut-2-enyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C/C=C(/C)Cl)cc1
InChIInChI=1S/C19H21ClN6O3/c1-12(20)9-10-26-15-16(24(2)19(28)25(3)17(15)27)22-18(26)23-21-11-13-5-7-14(29-4)8-6-13/h5-9,11H,10H2,1-4H3,(H,22,23)/b12-9-,21-11-
InChIKeyBDDNCRVEJRQCHM-TXIYBRDISA-N
XLogP2.03
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 52.03
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

7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
CID 92912363
8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 3727636
7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 3738631
8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 3600648
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
7-[(4-chlorophenyl)methyl]-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3778925
8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-propylpurine-2,6-dione
CID 135650576
7-[(4-chlorophenyl)methyl]-8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 171133723
7-benzyl-8-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136714361
7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione
CID 91901147
7-[(E)-3-chlorobut-2-enyl]-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 6341383

Frequently Asked Questions

What is the IUPAC name of 7-[(Z)-3-chlorobut-2-enyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(Z)-3-chlorobut-2-enyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione (CID 6854938) is 7-[(Z)-3-chlorobut-2-enyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(Z)-3-chlorobut-2-enyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(Z)-3-chlorobut-2-enyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione is COc1ccc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C/C=C(/C)Cl)cc1.
What is the InChIKey of 7-[(Z)-3-chlorobut-2-enyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is BDDNCRVEJRQCHM-TXIYBRDISA-N. The full InChI is InChI=1S/C19H21ClN6O3/c1-12(20)9-10-26-15-16(24(2)19(28)25(3)17(15)27)22-18(26)23-21-11-13-5-7-14(29-4)8-6-13/h5-9,11H,10H2,1-4H3,(H,22,23)/b12-9-,21-11-.
What are the key properties of 7-[(Z)-3-chlorobut-2-enyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione?
7-[(Z)-3-chlorobut-2-enyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 416.87 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(Z)-3-chlorobut-2-enyl]-8-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 6854938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).