8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione

C16H17BrN6O2 — CID 18206259

IUPAC8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
SMILESCCCn1c(N/N=C/c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H17BrN6O2/c1-3-8-23-12-13(22(2)16(25)20-14(12)24)19-15(23)21-18-9-10-4-6-11(17)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,19,21)(H,20,24,25)/b18-9+
InChIKeyWERAEEFLDWCQEN-GIJQJNRQSA-N
MW405.26 g/mol
LogP2.04
Rot. Bonds5

About 8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione

8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione (PubChem CID 18206259) has the molecular formula C16H17BrN6O2 and a molecular weight of 405.26 g/mol. Its IUPAC name is 8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
PubChem CID18206259
Molecular FormulaC16H17BrN6O2
Molecular Weight405.26 g/mol
Exact Mass404.06
IUPAC Name8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
SMILESCCCn1c(N/N=C/c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H17BrN6O2/c1-3-8-23-12-13(22(2)16(25)20-14(12)24)19-15(23)21-18-9-10-4-6-11(17)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,19,21)(H,20,24,25)/b18-9+
InChIKeyWERAEEFLDWCQEN-GIJQJNRQSA-N
XLogP2.04
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 52.04
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

3-methyl-8-[2-[(4-methylphenyl)methylidene]hydrazinyl]-7-propylpurine-2,6-dione
CID 3792261
8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 3101151
8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione
CID 3104096
8-(2-benzylidenehydrazinyl)-3-methyl-7-pentylpurine-2,6-dione
CID 3097628
8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
CID 135630531
8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpurine-2,6-dione
CID 129375354
8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
CID 4978924
8-(2-benzylidenehydrazinyl)-7-ethyl-3-methylpurine-2,6-dione
CID 5149414
7-heptyl-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 44724431
8-(2-benzylidenehydrazinyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 3811766
7-benzyl-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3370192
8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 4219093

Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione?
The IUPAC name of 8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione (CID 18206259) is 8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione.
What is the SMILES notation for 8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione?
The canonical SMILES for 8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione is CCCn1c(N/N=C/c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione?
The InChIKey is WERAEEFLDWCQEN-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H17BrN6O2/c1-3-8-23-12-13(22(2)16(25)20-14(12)24)19-15(23)21-18-9-10-4-6-11(17)7-5-10/h4-7,9H,3,8H2,1-2H3,(H,19,21)(H,20,24,25)/b18-9+.
What are the key properties of 8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione?
8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione has a molecular weight of 405.26 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione is sourced from PubChem (CID 18206259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).