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

C16H15BrN6O2 — CID 3101151

IUPAC8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(NN=Cc2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H15BrN6O2/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/h3-7,9H,1,8H2,2H3,(H,19,21)(H,20,24,25)
InChIKeyHOMIKQAHKYZDDI-UHFFFAOYSA-N
MW403.24 g/mol
LogP1.82
Rot. Bonds5

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

8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione (PubChem CID 3101151) has the molecular formula C16H15BrN6O2 and a molecular weight of 403.24 g/mol. Its IUPAC name is 8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione
PubChem CID3101151
Molecular FormulaC16H15BrN6O2
Molecular Weight403.24 g/mol
Exact Mass402.04
IUPAC Name8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(NN=Cc2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H15BrN6O2/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/h3-7,9H,1,8H2,2H3,(H,19,21)(H,20,24,25)
InChIKeyHOMIKQAHKYZDDI-UHFFFAOYSA-N
XLogP1.82
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.24
LogP ≤ 51.82
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-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
CID 18206259
8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione
CID 3104096
8-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 3772921
8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpurine-2,6-dione
CID 129375354
3-methyl-8-[2-[(4-methylphenyl)methylidene]hydrazinyl]-7-propylpurine-2,6-dione
CID 3792261
8-(2-benzylidenehydrazinyl)-7-ethyl-3-methylpurine-2,6-dione
CID 5149414
8-(2-benzylidenehydrazinyl)-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione
CID 3104108
7-benzyl-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3370192
8-(2-benzylidenehydrazinyl)-3-methyl-7-pentylpurine-2,6-dione
CID 3097628
8-[(2Z)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 135470935
8-hydrazinyl-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 823143
8-(2-benzylidenehydrazinyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 3811766

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione?
The IUPAC name of 8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione (CID 3101151) is 8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione is C=CCn1c(NN=Cc2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione?
The InChIKey is HOMIKQAHKYZDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN6O2/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/h3-7,9H,1,8H2,2H3,(H,19,21)(H,20,24,25).
What are the key properties of 8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione?
8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione has a molecular weight of 403.24 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 3101151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).