8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione

C17H21BrN6O3 — CID 156591092

IUPAC8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
SMILESCCCN1C(N/N=C/c2cc(Br)ccc2OC)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C17H21BrN6O3/c1-4-7-24-13-14(23(2)17(26)21-15(13)25)20-16(24)22-19-9-10-8-11(18)5-6-12(10)27-3/h5-6,8-9,13-14H,4,7H2,1-3H3,(H,20,22)(H,21,25,26)/b19-9+
InChIKeyAPTTUMCBLRZGOB-DJKKODMXSA-N
MW437.30 g/mol
LogP1.34
Rot. Bonds5

About 8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione

8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione (PubChem CID 156591092) has the molecular formula C17H21BrN6O3 and a molecular weight of 437.30 g/mol. Its IUPAC name is 8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
PubChem CID156591092
Molecular FormulaC17H21BrN6O3
Molecular Weight437.30 g/mol
Exact Mass436.09
IUPAC Name8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
SMILESCCCN1C(N/N=C/c2cc(Br)ccc2OC)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C17H21BrN6O3/c1-4-7-24-13-14(23(2)17(26)21-15(13)25)20-16(24)22-19-9-10-8-11(18)5-6-12(10)27-3/h5-6,8-9,13-14H,4,7H2,1-3H3,(H,20,22)(H,21,25,26)/b19-9+
InChIKeyAPTTUMCBLRZGOB-DJKKODMXSA-N
XLogP1.34
TPSA98.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 51.34
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

8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 178186789
8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 156591148
8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione
CID 156591350
8-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-octyl-4,5-dihydropurine-2,6-dione
CID 178186841
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3,4-dimethylaniline
CID 110504942
3-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 91962010
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]nonanamide
CID 5334708
3-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 18529432
methyl 2-[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-4-ethyl-1,3-thiazole-5-carboxylate
CID 110532559
3-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789165
3-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]benzamide
CID 1245790
1-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-hydroxybenzene-1,4-dicarboxamide
CID 44507819

Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione (CID 156591092) is 8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione is CCCN1C(N/N=C/c2cc(Br)ccc2OC)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione?
The InChIKey is APTTUMCBLRZGOB-DJKKODMXSA-N. The full InChI is InChI=1S/C17H21BrN6O3/c1-4-7-24-13-14(23(2)17(26)21-15(13)25)20-16(24)22-19-9-10-8-11(18)5-6-12(10)27-3/h5-6,8-9,13-14H,4,7H2,1-3H3,(H,20,22)(H,21,25,26)/b19-9+.
What are the key properties of 8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione?
8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione has a molecular weight of 437.30 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 156591092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).