8-[2-[4-(2-chlorophenyl)but-3-en-2-ylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione

C20H21ClN6O2 — CID 1124898

IUPAC8-[2-[4-(2-chlorophenyl)but-3-en-2-ylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
SMILESC=C(C)Cn1c(NN=C(C)C=Cc2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C20H21ClN6O2/c1-12(2)11-27-16-17(26(4)20(29)23-18(16)28)22-19(27)25-24-13(3)9-10-14-7-5-6-8-15(14)21/h5-10H,1,11H2,2-4H3,(H,22,25)(H,23,28,29)
InChIKeyNOBMXXMEEWSKDX-UHFFFAOYSA-N
MW412.88 g/mol
LogP3.15
Rot. Bonds6

About 8-[2-[4-(2-chlorophenyl)but-3-en-2-ylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione

8-[2-[4-(2-chlorophenyl)but-3-en-2-ylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione (PubChem CID 1124898) has the molecular formula C20H21ClN6O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is 8-[2-[4-(2-chlorophenyl)but-3-en-2-ylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[2-[4-(2-chlorophenyl)but-3-en-2-ylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
PubChem CID1124898
Molecular FormulaC20H21ClN6O2
Molecular Weight412.88 g/mol
Exact Mass412.14
IUPAC Name8-[2-[4-(2-chlorophenyl)but-3-en-2-ylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
SMILESC=C(C)Cn1c(NN=C(C)C=Cc2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C20H21ClN6O2/c1-12(2)11-27-16-17(26(4)20(29)23-18(16)28)22-19(27)25-24-13(3)9-10-14-7-5-6-8-15(14)21/h5-10H,1,11H2,2-4H3,(H,22,25)(H,23,28,29)
InChIKeyNOBMXXMEEWSKDX-UHFFFAOYSA-N
XLogP3.15
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 3275135
8-[(2E)-2-butan-2-ylidenehydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 5405473
8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 3554591
7-hexyl-3-methyl-8-[(2Z)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione
CID 51056282
7-hexyl-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione
CID 94189292
7-benzyl-8-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 25357959
8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 4003251
8-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 986786
8-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methylpurine-2,6-dione
CID 6154628
7-[(4-chlorophenyl)methyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3829433
8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
CID 135630531
8-(2-benzylidenehydrazinyl)-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 171133682

Frequently Asked Questions

What is the IUPAC name of 8-[2-[4-(2-chlorophenyl)but-3-en-2-ylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
The IUPAC name of 8-[2-[4-(2-chlorophenyl)but-3-en-2-ylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione (CID 1124898) is 8-[2-[4-(2-chlorophenyl)but-3-en-2-ylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione.
What is the SMILES notation for 8-[2-[4-(2-chlorophenyl)but-3-en-2-ylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
The canonical SMILES for 8-[2-[4-(2-chlorophenyl)but-3-en-2-ylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione is C=C(C)Cn1c(NN=C(C)C=Cc2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[2-[4-(2-chlorophenyl)but-3-en-2-ylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
The InChIKey is NOBMXXMEEWSKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2/c1-12(2)11-27-16-17(26(4)20(29)23-18(16)28)22-19(27)25-24-13(3)9-10-14-7-5-6-8-15(14)21/h5-10H,1,11H2,2-4H3,(H,22,25)(H,23,28,29).
What are the key properties of 8-[2-[4-(2-chlorophenyl)but-3-en-2-ylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione?
8-[2-[4-(2-chlorophenyl)but-3-en-2-ylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione has a molecular weight of 412.88 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[4-(2-chlorophenyl)but-3-en-2-ylidene]hydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione is sourced from PubChem (CID 1124898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).