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

C19H25BrN6O3 — CID 178186789

IUPAC8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCCCCCN1C(N/N=C/c2cc(Br)ccc2O)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C19H25BrN6O3/c1-3-4-5-6-9-26-15-16(25(2)19(29)23-17(15)28)22-18(26)24-21-11-12-10-13(20)7-8-14(12)27/h7-8,10-11,15-16,27H,3-6,9H2,1-2H3,(H,22,24)(H,23,28,29)/b21-11+
InChIKeyLFWFXTXAHRLWSI-SRZZPIQSSA-N
MW465.35 g/mol
LogP2.21
Rot. Bonds7

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

8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 178186789) has the molecular formula C19H25BrN6O3 and a molecular weight of 465.35 g/mol. Its IUPAC name is 8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID178186789
Molecular FormulaC19H25BrN6O3
Molecular Weight465.35 g/mol
Exact Mass464.12
IUPAC Name8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCCCCCCN1C(N/N=C/c2cc(Br)ccc2O)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C19H25BrN6O3/c1-3-4-5-6-9-26-15-16(25(2)19(29)23-17(15)28)22-18(26)24-21-11-12-10-13(20)7-8-14(12)27/h7-8,10-11,15-16,27H,3-6,9H2,1-2H3,(H,22,24)(H,23,28,29)/b21-11+
InChIKeyLFWFXTXAHRLWSI-SRZZPIQSSA-N
XLogP2.21
TPSA109.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 156591092
8-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-octyl-4,5-dihydropurine-2,6-dione
CID 178186841
8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione
CID 156591350
8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 156591148
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]hexanamide
CID 3623985
3-methyl-7-nonyl-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303578
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-decoxybenzamide
CID 621481
8-butylsulfanyl-7-decyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303715
8-(dimethylamino)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78303009
8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-ethyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 156592841
3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78302971
8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78304619

Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione (CID 178186789) is 8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione is CCCCCCN1C(N/N=C/c2cc(Br)ccc2O)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is LFWFXTXAHRLWSI-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H25BrN6O3/c1-3-4-5-6-9-26-15-16(25(2)19(29)23-17(15)28)22-18(26)24-21-11-12-10-13(20)7-8-14(12)27/h7-8,10-11,15-16,27H,3-6,9H2,1-2H3,(H,22,24)(H,23,28,29)/b21-11+.
What are the key properties of 8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione?
8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 465.35 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 178186789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).