8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione

C19H21BrN6O2 — CID 22303660

IUPAC8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(N/N=C/C(Br)=C\c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H21BrN6O2/c1-12(2)11-26-15-16(25(3)19(28)23-17(15)27)22-18(26)24-21-10-14(20)9-13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3,(H,22,24)(H,23,27,28)/b14-9+,21-10+
InChIKeyXBAMXMSYFWKBCH-NYCUXOHXSA-N
MW445.32 g/mol
LogP2.91
Rot. Bonds6

About 8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione

8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione (PubChem CID 22303660) has the molecular formula C19H21BrN6O2 and a molecular weight of 445.32 g/mol. Its IUPAC name is 8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
PubChem CID22303660
Molecular FormulaC19H21BrN6O2
Molecular Weight445.32 g/mol
Exact Mass444.09
IUPAC Name8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(N/N=C/C(Br)=C\c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H21BrN6O2/c1-12(2)11-26-15-16(25(3)19(28)23-17(15)27)22-18(26)24-21-10-14(20)9-13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3,(H,22,24)(H,23,27,28)/b14-9+,21-10+
InChIKeyXBAMXMSYFWKBCH-NYCUXOHXSA-N
XLogP2.91
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-benzyl-8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 22303658
8-(2-benzylidenehydrazinyl)-7-ethyl-3-methylpurine-2,6-dione
CID 5149414
8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 4219093
8-(2-benzylidenehydrazinyl)-3-methyl-7-pentylpurine-2,6-dione
CID 3097628
8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpurine-2,6-dione
CID 129375354
8-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 135717268
8-(2-benzylidenehydrazinyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 3811766
8-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 6027536
8-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 4670938
7-(2-hydroxy-2-phenylethyl)-3-methyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 3565475
8-(2-benzylidenehydrazinyl)-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione
CID 3104108
8-[(2Z)-2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 136694793

Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione (CID 22303660) is 8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione is CC(C)Cn1c(N/N=C/C(Br)=C\c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
The InChIKey is XBAMXMSYFWKBCH-NYCUXOHXSA-N. The full InChI is InChI=1S/C19H21BrN6O2/c1-12(2)11-26-15-16(25(3)19(28)23-17(15)27)22-18(26)24-21-10-14(20)9-13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3,(H,22,24)(H,23,27,28)/b14-9+,21-10+.
What are the key properties of 8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione has a molecular weight of 445.32 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E)-2-[(E)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 22303660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).